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3DMET: B04499
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| Entry |
B04499 |
| Name |
Nogalonic acid |
| Formula |
C20H14O8 |
| Weight |
382.0689 |
| Canonical SMILES |
CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)O |
| InChI |
1/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25) |
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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 |
382.3239904
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| LogP(o/w) |
1.638
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| SlogP |
1.66207
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| LogS |
-3.71751
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| SMR |
9.40469
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| TPSA (A2) |
146.04
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| Number of rings |
3
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| Number of atoms |
42
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| Chiral atoms |
0
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| H-bond acceptor |
8
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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 |
12
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| Heavy atoms |
28
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| Number of bonds |
44
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| Single bonds |
27
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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 |
12
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| Volume (A3) |
326.625
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| ASA (A2) |
580.2588789
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| VSA (A2) |
361.9358336
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| Density |
1.170528865
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| Diameter |
11
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| Dipole (debye) |
1.196316871
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| Globularity |
0.03981076176
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| Potential energy (kcal/mol) |
92.0454173
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| angle bend energy |
11.86189145
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| electrostatic energy |
-1.40422749
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| non-bond energy |
48.99243503
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| out-of-plane energy |
0.1188046646
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| solvation energy |
-48.53879671
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| bond stretch-bend energy |
5.376886286
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| torsion energy |
15.46494864
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| Van del Waals energy |
50.39666252
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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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