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3DMET: B01614
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| Entry |
B01614 |
| Name |
2,3-Dihydroxyindole; Dihydroxyindole |
| Formula |
C8H7NO2 |
| Weight |
149.048 |
| Canonical SMILES |
O[C@@H]1C=C(C[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H]1O)C(=O)[OH-] |
| InChI |
1/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20-21H,8H2/q-1/b6-3+/t12-,13-,15-/m1/s1 |
| COMPOUND |
C02775 |
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2D and 3D structures/descriptors
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| 2D Structure |
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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 |
-1
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| Weight |
319.289
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| LogP(o/w) |
1.082
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| SlogP |
-0.881
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| LogS |
-2.30786
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| SMR |
7.67414
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| TPSA (A2) |
127.12
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| Number of rings |
2
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| Number of atoms |
38
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| Chiral atoms |
3
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| H-bond acceptor |
4
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| H-bond donor |
3
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| Acidic atoms |
2
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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 |
39
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| Single bonds |
29
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| Rotatable single bonds |
4
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| Double bonds |
4
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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) |
561.047
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| VSA (A2) |
330.507
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| Density |
1.12237
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| Diameter |
13
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| Dipole (debye) |
0
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| Globularity |
0.0571969
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| Potential energy (kcal/mol) |
23.1721
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| angle bend energy |
19.2959
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| electrostatic energy |
-48.7715
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| non-bond energy |
-11.3769
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| out-of-plane energy |
0.0093238
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| solvation energy |
-127.028
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| bond stretch-bend energy |
-0.270542
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| torsion energy |
3.29324
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| Van del Waals energy |
37.3946
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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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| status |
Completely same chiraliry
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