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3DMET: B04486
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| Entry |
B04486 |
| Name |
104-1 |
| Formula |
C25H24O9 |
| Weight |
468.142 |
| Canonical SMILES |
C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c2ccc3C(=O)c4c(C(=O)c3c2O)c(O)cc5C[C@@](C)(O)CC(=O)c54 |
| InChI |
1/C25H24O9/c1-9-21(29)14(27)6-16(34-9)11-3-4-12-18(22(11)30)24(32)19-13(26)5-10-7-25(2,33)8-15(28)17(10)20(19)23(12)31/h3-5,9,14,16,21,26-27,29-30,33H,6-8H2,1-2H3/t9-,14-,16-,21-,25-/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 |
468.4579883
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| LogP(o/w) |
1.549
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| SlogP |
1.42027
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| LogS |
-4.04541
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| SMR |
11.63835
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| TPSA (A2) |
161.59
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| Number of rings |
5
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| Number of atoms |
58
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| Chiral atoms |
5
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| H-bond acceptor |
9
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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 |
12
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| Heavy atoms |
34
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| Number of bonds |
62
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| Single bonds |
47
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| Rotatable single bonds |
1
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
12
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| Volume (A3) |
411.375
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| ASA (A2) |
685.1336331
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| VSA (A2) |
440.4944013
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| Density |
1.138761443
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| Diameter |
15
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| Dipole (debye) |
1.343057501
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| Globularity |
0.05936685655
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| Potential energy (kcal/mol) |
132.9662387
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| angle bend energy |
18.43351993
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| electrostatic energy |
3.606218799
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| non-bond energy |
72.57192342
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| out-of-plane energy |
0.06673001835
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| solvation energy |
-35.2930962
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| bond stretch-bend energy |
6.908199325
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| torsion energy |
18.61117277
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| Van del Waals energy |
68.96570462
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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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