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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1842
- Core Entity Id
- 5235
- Source Entity Count
- 1
- Preferred Name
- 2-(ethenylbutadiynl)-5-(propyny)-thiophene
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C13H8S
- Molecular Weight
- 196.2680
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.8830
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 28.2400
- Molecular Volume
- 166.3500
- Alogp
- 4.8830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(Ethenylbutadiynl)-5-(propyny)-thiophene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(ethenylbutadiynl)-5-(propyny)-thiophene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(ethenylbutadiynl)-5-(propyny)-thiophene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(ethenylbutadiynl)-5-(propyny)-thiophene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005591
Tcmid
25759
Tcmbank
TCMBANKIN038624
Etcm Ingredient
2-(Ethenylbutadiynl)-5-(propyny)-thiophene
Itcmdb Generated
ITX-INGREDIENT-DB380FA7BC56
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.95021
Jx
2.74348
Jy
2.7786
Bic
0.64774
Cic
0.85714
Phi
4.1627
Sic
0.77487
Log D
4.883
Sc 0
14
Sc 1
14
Sc 2
16
Alog P
4.883
Chi 0
10.2258
Chi 1
6.8637
Chi 2
5.18311
Pmi X
22.8365
Energy
86.66
Sc 3 C
2
Sc 3 P
18
Zagreb
60
Chi 3 C
0.40824
Chi 3 P
3.81267
Chi V 0
8.6639
Chi V 1
4.83235
Chi V 2
3.34613
Kappa 1
12.0714
Kappa 2
7.3125
Kappa 3
4.88888
Sc 3 Ch
0
Alog P Mr
65.187
Chi 3 Ch
0
Dipole X
1.61215
Dipole Y
1.3157
Dipole Z
0.00019
Iac Mean
1.18189
Is Chiral
0
Admet Bbb
1.327
Chi V 3 C
0.35355
Chi V 3 P
2.19274
Es Sum D O
0
Es Sum T N
0
E Adj Equ
125.845
E Adj Mag
160
Hba Count
0
Hbd Count
0
Iac Total
26.0018
Jurs Rasa
1
Jurs Rncg
0.18478
Jurs Rncs
4.82006
Jurs Rpcg
0.50409
Jurs Rpcs
3.16558
Jurs Rpsa
0
Jurs Sasa
452.576
Jurs Tasa
452.576
Jurs Tpsa
0
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
66.3308
Shadow Xz
55.2899
Shadow Yz
18.1664
Shadow Nu
5.10424
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/2898.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.08088
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
0
Es Sum Ts C
16.831
Kappa 1 Am
10.2025
Kappa 2 Am
5.7121
Kappa 3 Am
3.59439
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
3.915
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.022
Es Sum Aas N
0
Es Sum D Ch2
3.476
Es Sum Dds N
0
Es Sum Ds Ch
1.524
Es Sum Dss C
0
Es Sum S Ch3
1.82
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-428.423
Jurs Dpsa 3
20.4992
Jurs Fnsa 1
0.97331
Jurs Fnsa 2
-0.53046
Jurs Fnsa 3
-0.04361
Jurs Fpsa 1
0.02668
Jurs Fpsa 2
0.00337
Jurs Fpsa 3
0.00169
Jurs Pnsa 1
440.5
Jurs Pnsa 2
-240.069
Jurs Pnsa 3
-19.7342
Jurs Ppsa 1
12.0763
Jurs Ppsa 3
0.76503
Jurs Wnsa 1
199.359
Jurs Wnsa 2
-108.65
Jurs Wnsa 3
-8.93121
Jurs Wpsa 1
5.46544
Jurs Wpsa 3
0.34623
Num Pi Bonds
0
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
0
Es Count Ts C
6
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
4.793
Admet Ext Ppb
1.4496
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
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 Fragments
1
Num Hydrogens
8
Num Ring Bonds
5
Organic Count
14
Rad Of Gyration
3.80372
Shadow Xyfrac
0.55105
Shadow Xzfrac
0.83581
Shadow Yzfrac
0.77033
Strain Energy
5.05
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
196.035
Molecular Sasa
416.019
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.3753
Shadow Ylength
6.55069
Shadow Zlength
3.6
Admet Bbb Level
0
Molecular Savol
375.528
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.780655
Admet Solubility
-4.873
Minimized Energy
81.61
Molecular Weight
196.030
Molecular Volume
166.35
Molecular Weight
196.268
Num Macro Chains
0
Molecular Formula
C13H8S
Molecular Formula
C13H8S
Molecular Formula
C13H8S
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
59.466
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-6.268
Admet Ext Hepatotoxic
-2.06939
Admet Unknown Alog P98
0
Molecular Surface Area
222.85
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
0.142
Admet Ext Ppb Applicability#Md
12.2889
Fda Maximum Daily Dose (Fdamdd)
0.801
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.35539
Admet Ext Ppb Applicability#Mdpvalue
0.047319
Molecular Fractional Polar Surface Area
0.126
Admet Ext Hepatotoxic Applicability#Md
8.61897
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.269913
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.649002
Quantitative Estimate Of Drug Likeness（Qed）
0.560