ITCMDBv1
IngredientID 1693

2-(buta-1,3-diynyl)-5-(but-3-en-1-ynyl) thiophene

C12H6S

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1693
Core Entity Id
5071
Source Entity Count
1
Preferred Name
2-(buta-1,3-diynyl)-5-(but-3-en-1-ynyl) thiophene
Name En
Pubchem Id
5315560
Smiles Canonical
C=CC#CC1=CC=C(S1)C#CC#C
Molecular Formula
C12H6S
Molecular Weight
182.2470
Inchikey
QVLQCDBLHFENOC-UHFFFAOYSA-N
Inchi
InChI=1S/C12H6S/c1-3-5-7-11-9-10-12(13-11)8-6-4-2/h1,4,9-10H,2H2
Isomeric Smiles
C=CC#CC1=CC=C(S1)C#CC#C
Cas Id
Ob Score
Mol Logp
2.2703
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.5400
Polar Surface Area
28.2400
Molecular Volume
147.1400
Alogp
4.9340

Names

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

Name
2-(Buta-1,3-Diynyl)-5-(But-3-En-1-Ynyl) Thiophene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(Buta-1,3-diynyl)-5-(but-3-en-1-ynyl) thiophene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(buta-1,3-diynyl)-5-(but-3-en-1-ynyl) thiophene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(buta-1,3-diynyl)-5-(but-3-en-1-ynyl) thiophene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(buta-1,3-diynyl)-5-(but-3-en-1-ynyl) thiophene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(1,3-Butadiynyl)-5-(3-butene-1-ynyl)thiophene
Role
alias
Source
TCMBank
Preferred
No
Name
2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene
Role
alias
Source
TCMBank
Preferred
No
Name
2-buta-1,3-diynyl-5-but-3-en-1-ynylthiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NST6R
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:228965
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228965
Role
alias
Source
HERB_v2
Preferred
No
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

Aliases

Additional names normalized into the restored final schema.

2-(1,3-Butadiynyl)-5-(3-butene-1-ynyl)thiophene2-buta-1,3-diynyl-5-but-3-en-1-ynylthiopheneAC1NST6RCHEBI:228965墨旱莲MO HAN LIANYerbadetajo

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005415
Npass
NPC235589
Tcmid
2775
Sym Map
SMIT14522
Pub Chem
5315560
Tcmbank
TCMBANKIN034366TCMBANKIN052789
Etcm Ingredient
2-(Buta-1,3-diynyl)-5-(but-3-en-1-ynyl) thiophene
Itcmdb Generated
ITX-INGREDIENT-4E7EE3B1588BITX-INGREDIENT-A4AC3F9B5522

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.02698
Jx
2.82358
Jy
2.86377
Bic
0.67388
Cic
0.67345
Phi
3.46429
Sic
0.818
Log D
4.934
Sc 0
13
Sc 1
13
Sc 2
15
Type
Other ingredients
Alog P
4.934
Chi 0
9.51866
Chi 1
6.3637
Chi 2
4.82955
In Ch I
InChI=1S/C12H6S/c1-3-5-7-11-9-10-12(13-11)8-6-4-2/h1,4,9-10H,2H2
Mol Wt
182.247
Pmi X
29.9503
Energy
69.97
Sc 3 C
2
Sc 3 P
17
Smiles
C=CC#CC1=CC=C(S1)C#CC#C
Zagreb
56
Chi 3 C
0.40824
Chi 3 P
3.58168
Chi V 0
7.74125
Chi V 1
4.37102
Chi V 2
3.11547
Kappa 1
11.0769
Kappa 2
6.45333
Kappa 3
4.15224
Mol Log P
2.270300000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
59.686
Chi 3 Ch
0
Dipole X
-0.48437
Dipole Y
0.89511
Dipole Z
0.0001
Iac Mean
1.16743
In Ch Ikey
QVLQCDBLHFENOC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
墨旱莲
Admet Bbb
1.343
Chi V 3 C
0.35355
Chi V 3 P
2.07741
Es Sum D O
0
Es Sum T N
0
E Adj Equ
114.009
E Adj Mag
147.207
Hba Count
0
Hbd Count
0
Iac Total
22.1813
Jurs Rasa
1
Jurs Rncg
0.18878
Jurs Rncs
13.6334
Jurs Rpcg
0.50264
Jurs Rpcs
3.15645
Jurs Rpsa
0
Jurs Sasa
419.198
Jurs Tasa
419.198
Jurs Tpsa
0
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
60.8288
Shadow Xz
47.9893
Shadow Yz
20.0568
Shadow Nu
4.44865
Tcm Name2
MO HAN LIAN
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/1019.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.01775
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
0
Es Sum Ss O
0
Es Sum T Ch
5.003
Es Sum Ts C
13.337
Kappa 1 Am
9.20992
Kappa 2 Am
4.88992
Kappa 3 Am
2.91869
Num Hdonors
0
Num Chains
2
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
3.823
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.909
Es Sum Aas N
0
Es Sum D Ch2
3.508
Es Sum Dds N
0
Es Sum Ds Ch
1.562
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-395.045
Jurs Dpsa 3
25.4129
Jurs Fnsa 1
0.97119
Jurs Fnsa 2
-0.54433
Jurs Fnsa 3
-0.0588
Jurs Fpsa 1
0.0288
Jurs Fpsa 2
0.00365
Jurs Fpsa 3
0.00183
Jurs Pnsa 1
407.121
Jurs Pnsa 2
-228.18
Jurs Pnsa 3
-24.6458
Jurs Ppsa 1
12.0763
Jurs Ppsa 3
0.76715
Jurs Wnsa 1
170.664
Jurs Wnsa 2
-95.6524
Jurs Wnsa 3
-10.3315
Jurs Wpsa 1
5.06236
Jurs Wpsa 3
0.32158
Num Pi Bonds
0
Tcm Name En
Yerbadetajo
Admet Psa 2 D
0
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
0
Es Count Ss O
0
Es Count T Ch
1
Es Count Ts C
5
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.844
Admet Ext Ppb
0.400685
Drug Likeness
0.54
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
Es Count S Ch3
0
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
1
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
5
Organic Count
13
Rad Of Gyration
3.35781
Shadow Xyfrac
0.53223
Shadow Xzfrac
0.83235
Shadow Yzfrac
0.7807
Strain Energy
46.86
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
182.019
Molecular Sasa
393.92
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0152
Shadow Ylength
7.1363
Shadow Zlength
3.6
Admet Bbb Level
0
Isomeric Smiles
C=CC#CC1=CC=C(S1)C#CC#C
Molecular Savol
360.339
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.81363
Admet Solubility
-4.868
Canonical Smiles
C=CC#CC1=CC=C(S1)C#CC#C
Herb Alias Names
2-buta-1,3-diynyl-5-but-3-en-1-ynylthiopheneCHEBI:228965
Minimized Energy
23.11
Molecular Weight
182.020
Molecular Volume
147.14
Molecular Weight
182.24 g/mol
Molecule Formula
C12H6S
Num Macro Chains
0
Molecular Formula
C12H6S
Molecular Formula
C12H6S
Molecular Formula
C12H6S
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
59.466
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.686
Admet Ext Hepatotoxic
-1.99687
Admet Unknown Alog P98
0
Molecular Surface Area
200.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
28.24
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.15
Admet Ext Ppb Applicability#Md
14.2816
Fda Maximum Daily Dose (Fdamdd)
0.747
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3217
Admet Ext Ppb Applicability#Mdpvalue
0.000028
Molecular Fractional Polar Surface Area
0.14
Admet Ext Hepatotoxic Applicability#Md
8.86375
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.071595
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.526328
Quantitative Estimate Of Drug Likeness（Qed）
0.540