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3DMET: B01900
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| Entry |
B01900 |
| Name |
cis-beta-D-Glucosyl-2-hydroxycinnamate; beta-D-Glucosyl-2-coumarinate |
| Formula |
C15H18O8 |
| Weight |
326.1002 |
| Canonical SMILES |
OC[C@H]1O[C@@H](OC(=O)/C=C\c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O |
| InChI |
1/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-5-8-3-1-2-4-9(8)17/h1-6,10,12-17,19-21H,7H2/b6-5-/t10-,12-,13+,14-,15+/m1/s1 |
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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 |
326.300992
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| LogP(o/w) |
-0.347
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| SlogP |
-1.2515
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| LogS |
-1.27253
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| SMR |
7.7
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| TPSA (A2) |
136.68
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| Number of rings |
2
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| Number of atoms |
41
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| Chiral atoms |
5
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| H-bond acceptor |
7
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| H-bond donor |
5
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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 |
23
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| Number of bonds |
42
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| Single bonds |
34
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| Rotatable single bonds |
4
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
285.375
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| ASA (A2) |
502.6070356
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| VSA (A2) |
326.9904046
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| Density |
1.143411274
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| Diameter |
12
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| Dipole (debye) |
0.5737782435
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| Globularity |
0.2350808861
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| Potential energy (kcal/mol) |
95.01957928
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| angle bend energy |
19.24315574
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| electrostatic energy |
4.696034475
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| non-bond energy |
43.96525786
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| out-of-plane energy |
0.002476688598
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| solvation energy |
-20.27771401
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| bond stretch-bend energy |
1.464049876
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| torsion energy |
22.28617568
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| Van del Waals energy |
39.26922338
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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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