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3DMET: B04500
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| Entry |
B04500 |
| Name |
12-Deoxyaklanonic acid |
| Formula |
C21H18O7 |
| Weight |
382.1053 |
| Canonical SMILES |
CCC(=O)/C=C(\O)/c1c(O)c2C(=O)c3c(O)cccc3Cc2cc1CC(=O)O |
| InChI |
1/C21H18O7/c1-2-13(22)9-15(24)18-12(8-16(25)26)7-11-6-10-4-3-5-14(23)17(10)20(27)19(11)21(18)28/h3-5,7,9,23-24,28H,2,6,8H2,1H3,(H,25,26)/b15-9- |
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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 |
382.3679904
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| LogP(o/w) |
3.418
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| SlogP |
2.73804
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| LogS |
-3.92948
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| SMR |
9.96957
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| TPSA (A2) |
132.13
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| Number of rings |
3
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| Number of atoms |
46
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| Chiral atoms |
0
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| H-bond acceptor |
7
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| H-bond donor |
6
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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 |
48
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| Single bonds |
32
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| Rotatable single bonds |
5
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
12
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| Volume (A3) |
343.25
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| ASA (A2) |
618.1248855
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| VSA (A2) |
371.7679727
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| Density |
1.113963556
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| Diameter |
12
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| Dipole (debye) |
1.551059596
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| Globularity |
0.0359919067
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| Potential energy (kcal/mol) |
77.77791516
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| angle bend energy |
14.15674497
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| electrostatic energy |
-15.79882299
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| non-bond energy |
46.77536664
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| out-of-plane energy |
0.01331948664
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| solvation energy |
-34.77063093
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| bond stretch-bend energy |
3.215048657
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| torsion energy |
2.083132631
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| Van del Waals energy |
62.57418962
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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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