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Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48379
- Core Entity Id
- 91390
- Source Entity Count
- 1
- Preferred Name
- N-butylbenzenesulphonamide
- Name En
- Pubchem Id
- 19241
- Smiles Canonical
- CCCCNS(=O)(=O)c1ccccc1
- Molecular Formula
- C10H15NO2S
- Molecular Weight
- 213.2970
- Inchikey
- IPRJXAGUEGOFGG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0690
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 54.5500
- Molecular Volume
- 170.1200
- Alogp
- 2.0690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-butylbenzenesulphonamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-butylbenzenesulphonamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
当归Angelica sinensis13.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN028270
Etcm Ingredient
N-butylbenzenesulphonamide
Itcmdb Generated
ITX-INGREDIENT-7F679A0DF5D4ITX-INGREDIENT-E07682A3878C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.03914
Jx
2.50127
Jy
2.67387
Bic
0.71544
Cic
0.7682
Phi
4.09888
Sic
0.79823
Log D
2.078
Sc 0
14
Sc 1
14
Sc 2
18
Alog P
2.069
Chi 0
10.4413
Chi 1
6.66583
Chi 2
5.78062
Pmi X
43.8759
Energy
19.11
Sc 3 C
5
Sc 3 P
20
Smiles
c1([H])c([H])c([H])c(S(=O)(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c1[H]
Zagreb
64
37 Flag
37
Chi 3 C
1.19481
Chi 3 P
4.13501
Chi V 0
9.04931
Chi V 1
6.19608
Chi V 2
4.83133
C Count
10
Kappa 1
12.0714
Kappa 2
5.77777
Kappa 3
3.96
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
1
Alog P Mr
56.985
Chi 3 Ch
0
Dipole X
1.66467
Dipole Y
0.66787
Dipole Z
0.71876
Iac Mean
1.62271
Is Chiral
0
Tcm Name
当归
Admet Bbb
-0.265
Chi V 3 C
0.65824
Chi V 3 P
3.35285
Es Sum D O
23.191
Es Sum T N
0
E Adj Equ
134.857
E Adj Mag
186.117
Hba Count
2
Hbd Count
1
Iac Total
47.0588
Jurs Rasa
0.76159
Jurs Rncg
0.27431
Jurs Rncs
10.4048
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.2384
Jurs Sasa
397.051
Jurs Tasa
302.391
Jurs Tpsa
94.6604
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
54.5635
Shadow Xz
52.5714
Shadow Yz
26.5106
Shadow Nu
2.23999
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/N-butylbenzenesulphonamide.mol2
Chi V 3 Ch
0
Dipole Mag
1.9323
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
0
Kappa 1 Am
11.2062
Kappa 2 Am
5.12078
Kappa 3 Am
3.42901
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.413
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.329
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
2.024
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.548
Es Sum Sss N
0
Jurs Dpsa 1
-397.051
Jurs Dpsa 3
68.2672
Jurs Fnsa 1
1
Jurs Fnsa 2
-2.07223
Jurs Fnsa 3
-0.17194
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
397.051
Jurs Pnsa 2
-822.778
Jurs Pnsa 3
-68.2672
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
157.65
Jurs Wnsa 2
-326.685
Jurs Wnsa 3
-27.1056
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Angelica sinensis
Level1 Name
13.补虚药(60-62)
Level2 Name
3.补血药 (6-7)
Admet Psa 2 D
47.411
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
0
Es Sum Ss Ch2
2.358
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
3
Num H Donors
1
Admet Alog P98
2.069
Admet Ext Ppb
1.08693
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.79185
Shadow Xyfrac
0.59453
Shadow Xzfrac
0.61612
Shadow Yzfrac
0.64705
Strain Energy
18.45
Es Count Ss Ch2
3
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
213.082
Molecular Sasa
413.801
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8249
Shadow Ylength
6.63835
Shadow Zlength
6.17185
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
blood-tonifying medicinal
Admet Bbb Level
2
Molecular Savol
361.692
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.9529
Admet Solubility
-2.547
Minimized Energy
0.66
Molecular Weight
213.080
Molecular Volume
170.12
Molecular Weight
213.297
Num Macro Chains
0
Molecular Formula
C10H15NO2S
Molecular Formula
C10H15NO2S
Num Aromatic Bonds
6
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
5
Molecular Polar Sasa
98.0391
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.78
Admet Ext Hepatotoxic
-1.79321
Admet Unknown Alog P98
0
Molecular Surface Area
222.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.55
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.236
Admet Ext Ppb Applicability#Md
10.5131
Fda Maximum Daily Dose (Fdamdd)
0.073
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.447
Admet Ext Ppb Applicability#Mdpvalue
0.729671
Molecular Fractional Polar Surface Area
0.245
Admet Ext Hepatotoxic Applicability#Md
8.96683
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.473782
Quantitative Estimate Of Drug Likeness（Qed）
0.758