ITCMDBv1
IngredientID 728

2-(4-chloro-3-hydroxybut-1-ynyl)-5-(penta-1,3-diynyl) thiophene

C13H9ClOS

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Herb: 8Ingredient: 1Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
728
Core Entity Id
4002
Source Entity Count
1
Preferred Name
2-(4-chloro-3-hydroxybut-1-ynyl)-5-(penta-1,3-diynyl) thiophene
Name En
Pubchem Id
5315834
Smiles Canonical
CC#CC#Cc1ccc(C#C[C@H](O)CCl)s1
Molecular Formula
C13H9ClOS
Molecular Weight
248.7340
Inchikey
YSYBCKHAFOAQDX-UHFFFAOYSA-N
Inchi
InChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3
Isomeric Smiles
CC#CC#CC1=CC=C(S1)C#CC(CCl)O
Cas Id
26905-70-4
Ob Score
Mol Logp
2.0741
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.5960
Polar Surface Area
48.4700
Molecular Volume
196.1900
Alogp
4.4210

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2-(4-Chloro-3-Hydroxybut-1-Ynyl)-5-(Penta-1,3-Diynyl) Thiophene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(4-Chloro-3-hydroxybut-1-ynyl)-5-(penta-1,3-diynyl) thiophene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(4-Chloro-3-hydroxybut-1-ynyl)-5-(penta-1,3-diynyl) thiophene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(4-chloro-3-hydroxybut-1-ynyl)-5-(penta-1,3-diynyl) thiophene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(4-chloro-3-hydroxybut-1-ynyl)-5-(penta-1,3-diynyl) thiophene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
墨旱莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MO HAN LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yerbadetajo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Chloro-4-(5-(penta-1,3-diyn-1-yl)thiophen-2-yl)but-3-yn-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Chloro-4-(5-(penta-1,3-diyn-1-yl)thiophen-2-yl)but-3-yn-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-Chloro-3-hydroxy-1-butynyl)-5-(1,3-pentadiynyl)thiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-Chloro-3-hydroxy-1-butynyl)-5-(1,3-pentadiynyl)thiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
26905-70-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
26905-70-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS022184879
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS022184879
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID30366540
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID30366540
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60415691
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60415691
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA12000348
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA12000348
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-chloro-3-hydroxy-1-butynyl)-5-(1,3-pentadiynyl)thiophene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-CHLORO-4-[5-(PENTA-1,3-DIYN-1-YL)THIOPHEN-2-YL]BUT-3-YN-2-OL
Role
alias
Source
TCMBank
Preferred
No
Name
1-Chloro-4-[5-(1,3-pentadiynyl)-2-thienyl]-3-butyne-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0136
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSTJ2
Role
alias
Source
TCMBank
Preferred
No
Name
AK104297
Role
alias
Source
TCMBank
Preferred
No
Name
BG00955026
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-023-299-011
Role
alias
Source
TCMBank
Preferred
No
Name
ST24037944
Role
alias
Source
TCMBank
Preferred
No
Name
W2371
Role
alias
Source
TCMBank
Preferred
No
Name
YSYBCKHAFOAQDX-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

墨旱莲MO HAN LIANYerbadetajo1-Chloro-4-(5-(penta-1,3-diyn-1-yl)thiophen-2-yl)but-3-yn-2-ol1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol2-(4-Chloro-3-hydroxy-1-butynyl)-5-(1,3-pentadiynyl)thiophene26905-70-4AKOS022184879DTXCID30366540DTXSID60415691LMFA120003481-CHLORO-4-[5-(PENTA-1,3-DIYN-1-YL)THIOPHEN-2-YL]BUT-3-YN-2-OL1-Chloro-4-[5-(1,3-pentadiynyl)-2-thienyl]-3-butyne-2-ol4CN-0136AC1NSTJ2AK104297BG00955026MolPort-023-299-011ST24037944W2371YSYBCKHAFOAQDX-UHFFFAOYSA-N

Cross References

Trusted external identifiers retained for this final record.

Cas
26905-70-4
Herb
HBIN004299HBIN004298
Npass
NPC118133
Tcmid
3558
Sym Map
SMIT14648
Tcm Id
9057
Pub Chem
5315834
Tcmbank
TCMBANKIN052790TCMBANKIN058667
Etcm Ingredient
2-(4-Chloro-3-hydroxybut-1-ynyl)-5-(penta-1,3-diynyl) thiophene
Itcmdb Generated
ITX-INGREDIENT-6721DA2CE229ITX-INGREDIENT-F4025E65134C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.25
Jx
2.66681
Jy
2.73691
Bic
0.70426
Cic
0.75
Phi
5.55169
Sic
0.8125
Log D
4.421
Sc 0
16
Sc 1
16
Sc 2
19
Type
Other ingredients
Alog P
4.421
Chi 0
11.8031
Chi 1
7.75755
Chi 2
6.13165
In Ch I
InChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3
Mol Wt
248.734
Pmi X
66.73
Cas Id
26905-70-4
Energy
93.9
Sc 3 C
3
Sc 3 P
21
Smiles
c1([H])c(C#CC#CC([H])([H])[H])sc(C#C[C@]([H])(O[H])C([H])([H])Cl)c1[H]
Zagreb
70
Chi 3 C
0.69692
Chi 3 P
4.63039
Chi V 0
10.245
Chi V 1
5.89233
Chi V 2
4.12071
Kappa 1
14.0625
Kappa 2
8.14404
Kappa 3
5.77777
Mol Log P
2.0741
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.33
Chi 3 Ch
0
Dipole X
-0.57172
Dipole Y
-0.35047
Dipole Z
0.68581
Iac Mean
1.57845
In Ch Ikey
YSYBCKHAFOAQDX-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
墨旱莲
Admet Bbb
0.855
Chi V 3 C
0.44484
Chi V 3 P
2.69576
Es Sum D O
0
Es Sum T N
0
E Adj Equ
155.115
E Adj Mag
199.421
Hba Count
0
Hbd Count
1
Iac Total
39.4614
Jurs Rasa
0.91353
Jurs Rncg
0.40555
Jurs Rncs
17.9898
Jurs Rpcg
0.40731
Jurs Rpcs
5.214
Jurs Rpsa
0.08646
Jurs Sasa
512.995
Jurs Tasa
468.637
Jurs Tpsa
44.3585
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
76.4818
Shadow Xz
60.0278
Shadow Yz
23.3479
Shadow Nu
4.79834
Tcm Name2
MO HAN LIAN
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/1362.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.95918
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.152
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
16.466
Kappa 1 Am
12.6984
Kappa 2 Am
6.99516
Kappa 3 Am
4.81444
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.744
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.769
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
1.743
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-396.58
Jurs Dpsa 3
42.6062
Jurs Fnsa 1
0.88653
Jurs Fnsa 2
-0.82861
Jurs Fnsa 3
-0.07449
Jurs Fpsa 1
0.11346
Jurs Fpsa 2
0.0357
Jurs Fpsa 3
0.00856
Jurs Pnsa 1
454.787
Jurs Pnsa 2
-425.072
Jurs Pnsa 3
-38.2118
Jurs Ppsa 1
58.2078
Jurs Ppsa 3
4.39439
Jurs Wnsa 1
233.304
Jurs Wnsa 2
-218.06
Jurs Wnsa 3
-19.6025
Jurs Wpsa 1
29.8603
Jurs Wpsa 3
2.2543
Num Pi Bonds
0
Tcm Name En
Yerbadetajo
Admet Psa 2 D
20.815
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
6
Es Sum Ss Ch2
0.122
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.774
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
4.331
Admet Ext Ppb
1.8646
Drug Likeness
0.596
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
5
Organic Count
16
Rad Of Gyration
4.05196
Shadow Xyfrac
0.5068
Shadow Xzfrac
0.7585
Shadow Yzfrac
0.74236
Strain Energy
45.15
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
248.006
Molecular Sasa
455.364
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4869
Shadow Ylength
7.74418
Shadow Zlength
4.06117
Admet Bbb Level
0
Isomeric Smiles
CC#CC#CC1=CC=C(S1)C#CC(CCl)O
Molecular Savol
417.534
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.15516
Admet Solubility
-4.035
Canonical Smiles
CC#CC#CC1=CC=C(S1)C#CC(CCl)O
Herb Alias Names
26905-70-41-Chloro-4-(5-(penta-1,3-diyn-1-yl)thiophen-2-yl)but-3-yn-2-ol2-(4-Chloro-3-hydroxy-1-butynyl)-5-(1,3-pentadiynyl)thiophene1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol2(-4-Chloro-3-hydroxy-1-butynyl)-5-1,(3-pentadiynyl)thiophene1-CHLORO-4-[5-(PENTA-1,3-DIYN-1-YL)THIOPHEN-2-YL]BUT-3-YN-2-OLDTXSID60415691DTXCID30366540LMFA12000348AKOS022184879
Minimized Energy
48.75
Molecular Weight
248.010
Molecular Volume
196.19
Molecular Weight
248.728
Molecule Formula
C13H9ClOS
Num Macro Chains
0
Molecular Formula
C13H9ClOS
Molecular Formula
C13H9ClOS
Molecular Formula
C13H9ClOS
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
94.9676
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-6.336
Admet Ext Hepatotoxic
0.791964
Admet Unknown Alog P98
0
Molecular Surface Area
257.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
48.47
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.208
Admet Ext Ppb Applicability#Md
12.6642
Fda Maximum Daily Dose (Fdamdd)
0.995
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.0771
Admet Ext Ppb Applicability#Mdpvalue
0.01655
Molecular Fractional Polar Surface Area
0.188
Admet Ext Hepatotoxic Applicability#Md
10.433
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.032065
Quantitative Estimate Of Drug Likeness（Qed）
0.596