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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21276
- Core Entity Id
- 26835
- Source Entity Count
- 1
- Preferred Name
- Heptyl ethyl ether
- Name En
- Pubchem Id
- 519677
- Smiles Canonical
- CCCCCCCOCC
- Molecular Formula
- C9H20O
- Molecular Weight
- 144.2580
- Inchikey
- UTBWZYCUAYXAKT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H20O/c1-3-5-6-7-8-9-10-4-2/h3-9H2,1-2H3
- Isomeric Smiles
- CCCCCCCOCC
- Cas Id
- Ob Score
- Mol Logp
- 2.9933
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4990
- Polar Surface Area
- 9.2300
- Molecular Volume
- 148.8600
- Alogp
- 3.0960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heptyl ethyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heptyl ethyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Heptyl ethyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
heptyl ethyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Ethoxyheptane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Ethoxyheptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1969-43-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
1969-43-3
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80334113
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80334113
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ether, ethyl heptyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ether, ethyl heptyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl heptyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl heptyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptane, 1-ethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptane, 1-ethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL198403
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL198403
Role
alias
Source
HERB_v2
Preferred
No
Name
UTBWZYCUAYXAKT-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
UTBWZYCUAYXAKT-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
榲桲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEN PO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Quince
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Ethoxyheptane1969-43-3DTXSID80334113Ether, ethyl heptylEthyl heptyl etherHeptane, 1-ethoxy-SCHEMBL198403UTBWZYCUAYXAKT-UHFFFAOYSA-N榲桲WEN POCommon Quince
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029114
Npass
NPC291700
Tcmid
9417
Pub Chem
519677
Tcmbank
TCMBANKIN020122TCMBANKIN052641
Etcm Ingredient
Heptyl ethyl ether
Itcmdb Generated
ITX-INGREDIENT-EEBCB3B513DEITX-INGREDIENT-71D7349C87D0
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.37095
Jx
2.57719
Jy
2.67056
Bic
0.43248
Cic
1.95097
Phi
8.92416
Sic
0.41269
Log D
3.096
Sc 0
10
Sc 1
9
Sc 2
8
Alog P
3.096
Chi 0
7.65685
Chi 1
4.91421
Chi 2
3.12132
In Ch I
InChI=1S/C9H20O/c1-3-5-6-7-8-9-10-4-2/h3-9H2,1-2H3
Mol Wt
144.258
Pmi X
3.93758
Energy
0.3
Sc 3 C
0
Sc 3 P
7
Smiles
CCCCCCCOCC
Zagreb
34
Chi 3 C
0
Chi 3 P
1.9571
Chi V 0
7.35799
Chi V 1
4.49156
Chi V 2
2.61113
Kappa 1
10
Kappa 2
9
Kappa 3
9.14285
Mol Log P
2.993300000000001
Sc 3 Ch
0
Alog P Mr
45.436
Chi 3 Ch
0
Dipole X
1.80664
Dipole Y
-0.50617
Dipole Z
0.00057
Iac Mean
1.07462
In Ch Ikey
UTBWZYCUAYXAKT-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
榲桲
Admet Bbb
0.662
Chi V 3 C
0
Chi V 3 P
1.59635
Es Sum D O
0
Es Sum T N
0
E Adj Equ
58.0739
E Adj Mag
64
Hba Count
1
Hbd Count
0
Iac Total
32.2388
Jurs Rasa
0.95143
Jurs Rncg
0.52122
Jurs Rncs
9.04716
Jurs Rpcg
0.51558
Jurs Rpcs
14.3206
Jurs Rpsa
0.04856
Jurs Sasa
357.427
Jurs Tasa
340.069
Jurs Tpsa
17.3577
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
49.5166
Shadow Xz
41.4136
Shadow Yz
11.4776
Shadow Nu
4.27909
Tcm Name2
WEN PO
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/3794.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.87621
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
5.213
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.96
Kappa 2 Am
8.96
Kappa 3 Am
9.10367
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
Es Sum S Ch3
4.286
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-235.697
Jurs Dpsa 3
23.6285
Jurs Fnsa 1
0.82971
Jurs Fnsa 2
-0.60756
Jurs Fnsa 3
-0.05844
Jurs Fpsa 1
0.17028
Jurs Fpsa 2
0.01538
Jurs Fpsa 3
0.00767
Jurs Pnsa 1
296.562
Jurs Pnsa 2
-217.155
Jurs Pnsa 3
-20.886
Jurs Ppsa 1
60.8646
Jurs Ppsa 3
2.74257
Jurs Wnsa 1
105.999
Jurs Wnsa 2
-77.6168
Jurs Wnsa 3
-7.46521
Jurs Wpsa 1
21.7546
Jurs Wpsa 3
0.98026
Num Pi Bonds
0
Tcm Name En
Common Quince
Admet Psa 2 D
8.93
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
8.5
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
1
Num H Donors
0
Admet Alog P98
3.096
Admet Ext Ppb
1.11931
Drug Likeness
0.499
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
0
Es Count S Ch3
2
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
20
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
3.44799
Shadow Xyfrac
0.74032
Shadow Xzfrac
0.83713
Shadow Yzfrac
0.73429
Strain Energy
0.98
Es Count Ss Ch2
7
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
144.151
Molecular Sasa
378.173
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5495
Shadow Ylength
4.59706
Shadow Zlength
3.40014
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCOCC
Molecular Savol
320.535
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
1.33819
Admet Solubility
-2.628
Canonical Smiles
CCCCCCCOCC
Herb Alias Names
Heptane, 1-ethoxy-1-Ethoxyheptane1969-43-3Ether, ethyl heptyl1-ethoxy-heptaneEthyl heptyl ether1-Ethoxyheptane #SCHEMBL198403DTXSID80334113UTBWZYCUAYXAKT-UHFFFAOYSA-N
Minimized Energy
-0.68
Molecular Weight
144.150
Molecular Volume
148.86
Molecular Weight
144.255
Num Macro Chains
0
Molecular Formula
C9H20O
Molecular Formula
C9H20O
Molecular Formula
C9H20O
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
22.682
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.106
Admet Ext Hepatotoxic
-7.84936
Admet Unknown Alog P98
0
Molecular Surface Area
198.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
9.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.059
Admet Ext Ppb Applicability#Md
9.13128
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2836
Admet Ext Ppb Applicability#Mdpvalue
0.994311
Molecular Fractional Polar Surface Area
0.046
Admet Ext Hepatotoxic Applicability#Md
6.38182
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.012892
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999803
Quantitative Estimate Of Drug Likeness（Qed）
0.499