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3DMET: B01014
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| Entry |
B01014 |
| Name |
6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E- trienoate |
| Formula |
C14H8Cl4O4 |
| Weight |
379.9177 |
| Canonical SMILES |
OC(=O)/C(=C(\Cl)/C=C/C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1)/O |
| InChI |
1/C14H8Cl4O4/c15-8-3-1-7(2-4-8)11(13(17)18)10(19)6-5-9(16)12(20)14(21)22/h1-6,20H,(H,21,22)/b6-5+,12-9+ |
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2D and 3D structures/descriptors
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
382.0259904
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| LogP(o/w) |
5.30736
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| SlogP |
4.9223
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| LogS |
-6.10395
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| SMR |
8.89526
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| TPSA (A2) |
74.6
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| Number of rings |
1
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| Number of atoms |
30
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| Chiral atoms |
0
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| H-bond acceptor |
4
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| H-bond donor |
4
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
22
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| Number of bonds |
30
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| Single bonds |
19
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| Rotatable single bonds |
5
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| Double bonds |
5
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
293.5
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| ASA (A2) |
566.2066683
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| VSA (A2) |
334.6215282
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| Density |
1.301621773
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| Diameter |
12
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| Dipole (debye) |
0.8204529307
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| Globularity |
0.06686691836
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| Potential energy (kcal/mol) |
69.93592735
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| angle bend energy |
13.38461581
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| electrostatic energy |
-8.095161958
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| non-bond energy |
34.73820321
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| out-of-plane energy |
0.007567578601
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| solvation energy |
-20.62713325
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| bond stretch-bend energy |
0.9073486627
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| torsion energy |
14.74647956
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| Van del Waals energy |
42.83336517
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| judged as |
Completely same chiraliry
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