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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27044
- Core Entity Id
- 33248
- Source Entity Count
- 1
- Preferred Name
- N-4'-chlorobutylbutyramide
- Name En
- Pubchem Id
- 637113
- Smiles Canonical
- CCCC(=O)NCCCCCl
- Molecular Formula
- C8H16ClNO
- Molecular Weight
- 177.6750
- Inchikey
- ICZQQNWGRJQXLK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H16ClNO/c1-2-5-8(11)10-7-4-3-6-9/h2-7H2,1H3,(H,10,11)
- Isomeric Smiles
- CCCC(=O)NCCCCCl
- Cas Id
- Ob Score
- Mol Logp
- 1.9217
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4880
- Polar Surface Area
- 29.1000
- Molecular Volume
- 153.6600
- Alogp
- 1.8040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-4'-Chlorobutylbutyramide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-4'-Chlorobutylbutyramide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-4'-chlorobutylbutyramide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-4'-chlorobutylbutyramide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
萨芭芦荟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SA BA LU HUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Saba Aloe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
329270-31-7
Role
alias
Source
HERB_v2
Preferred
No
Name
329270-31-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C8H16ClNO/c1-2-5-8(11)10-7-4-3-6-9/h2-7H2,1H3,(H,10,11
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C8H16ClNO/c1-2-5-8(11)10-7-4-3-6-9/h2-7H2,1H3,(H,10,11
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(4-Chloro-butyl)-butyramide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(4-Chlorobutyl)butyramide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(4-chlorobutyl)butanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(4-chlorobutyl)butanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
butanamide, N-(4-chlorobutyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
butanamide, N-(4-chlorobutyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-3'-Chlorobutylbutyramide
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
萨芭芦荟SA BA LU HUISaba Aloe329270-31-7InChI=1/C8H16ClNO/c1-2-5-8(11)10-7-4-3-6-9/h2-7H2,1H3,(H,10,11N-(4-Chloro-butyl)-butyramideN-(4-Chlorobutyl)butyramideN-(4-chlorobutyl)butanamidebutanamide, N-(4-chlorobutyl)-N-3'-Chlorobutylbutyramide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036238HBIN036232
Npass
NPC171006
Tcmid
307683543
Pub Chem
637113
Tcmbank
TCMBANKIN015598TCMBANKIN020481TCMBANKIN060767
Etcm Ingredient
N-4'-Chlorobutylbutyramide
Itcmdb Generated
ITX-INGREDIENT-0B21F6F00B8DITX-INGREDIENT-B46DFD7CE8C1ITX-INGREDIENT-E4AF23014033
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.48171
Jx
2.91767
Jy
3.06649
Bic
0.71737
Cic
0.97771
Phi
7.69091
Sic
0.71737
Log D
1.804
Sc 0
11
Sc 1
10
Sc 2
10
Alog P
1.804
Chi 0
8.52709
Chi 1
5.30806
Chi 2
3.74318
In Ch I
InChI=1S/C8H16ClNO/c1-2-5-8(11)10-7-4-3-6-9/h2-7H2,1H3,(H,10,11)
Mol Wt
177.675
Pmi X
10.3261
Energy
1.76
Sc 3 C
1
Sc 3 P
9
Smiles
ClC([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
40
Chi 3 C
0.28867
Chi 3 P
2.33195
Chi V 0
7.78478
Chi V 1
4.67012
Chi V 2
2.874
Kappa 1
11
Kappa 2
8.1
Kappa 3
7.90123
Mol Log P
1.9217
Sc 3 Ch
0
Alog P Mr
47.443
Chi 3 Ch
0
Dipole X
-1.8171
Dipole Y
-0.48831
Dipole Z
0.00021
Iac Mean
1.49562
In Ch Ikey
ICZQQNWGRJQXLK-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
萨芭芦荟
Admet Bbb
-0.073
Chi V 3 C
0.07216
Chi V 3 P
1.62689
Es Sum D O
10.862
Es Sum T N
0
E Adj Equ
72.1928
E Adj Mag
86.4386
Hba Count
1
Hbd Count
1
Iac Total
40.382
Jurs Rasa
0.83858
Jurs Rncg
0.34782
Jurs Rncs
5.32525
Jurs Rpcg
0.78661
Jurs Rpcs
7.21951
Jurs Rpsa
0.16141
Jurs Sasa
369.443
Jurs Tasa
309.811
Jurs Tpsa
59.6322
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
53.2235
Shadow Xz
43.0748
Shadow Yz
13.9273
Shadow Nu
4.23841
Tcm Name2
SA BA LU HUI
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2007_3d_all/03543.mol2
Reference
728
Chi V 3 Ch
0
Dipole Mag
1.88156
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
10.76
Kappa 2 Am
7.86245
Kappa 3 Am
7.65887
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.154
Es Sum S Ch3
1.998
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.82
Es Sum Sss N
0
Jurs Dpsa 1
-180.087
Jurs Dpsa 3
35.43
Jurs Fnsa 1
0.74372
Jurs Fnsa 2
-0.67448
Jurs Fnsa 3
-0.08606
Jurs Fpsa 1
0.25627
Jurs Fpsa 2
0.06895
Jurs Fpsa 3
0.00984
Jurs Pnsa 1
274.765
Jurs Pnsa 2
-249.179
Jurs Pnsa 3
-31.7933
Jurs Ppsa 1
94.6783
Jurs Ppsa 3
3.63679
Jurs Wnsa 1
101.51
Jurs Wnsa 2
-92.0576
Jurs Wnsa 3
-11.7458
Jurs Wpsa 1
34.9783
Jurs Wpsa 3
1.34358
Num Pi Bonds
0
Tcm Name En
Saba Aloe
Admet Psa 2 D
30.111
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
4.976
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
2
Num H Donors
1
Admet Alog P98
1.804
Admet Ext Ppb
-7.31275
Drug Likeness
0.488
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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 Hacceptors
1
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.58193
Shadow Xyfrac
0.65476
Shadow Xzfrac
0.82962
Shadow Yzfrac
0.72619
Strain Energy
2.58
Es Count Ss Ch2
6
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
177.092
Molecular Sasa
386.172
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8344
Shadow Ylength
5.47959
Shadow Zlength
3.5
Admet Bbb Level
2
Isomeric Smiles
CCCC(=O)NCCCCCl
Molecular Savol
341.004
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.01534
Admet Solubility
-1.563
Canonical Smiles
CCCC(=O)NCCCCCl
Herb Alias Names
N-(4-chlorobutyl)butanamide329270-31-7N-(4-Chlorobutyl)butyramidebutanamide, N-(4-chlorobutyl)-N-(4-Chloro-butyl)-butyramideInChI=1/C8H16ClNO/c1-2-5-8(11)10-7-4-3-6-9/h2-7H2,1H3,(H,10,11
Minimized Energy
-0.82
Molecular Weight
177.090
Molecular Volume
153.66
Molecular Weight
177.672
Num Macro Chains
0
Molecular Formula
C8H16ClNO
Molecular Formula
C8H16ClNO
Molecular Formula
C8H16ClNO
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
58.5778
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.608
Admet Ext Hepatotoxic
-4.06399
Admet Unknown Alog P98
0
Molecular Surface Area
206.14
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.1
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.151
Admet Ext Ppb Applicability#Md
10.156
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.9036
Admet Ext Ppb Applicability#Mdpvalue
0.863162
Molecular Fractional Polar Surface Area
0.141
Admet Ext Hepatotoxic Applicability#Md
9.36384
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.285905
Quantitative Estimate Of Drug Likeness（Qed）
0.488