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3DMET: B04650
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| Entry |
B04650 |
| Name |
Descarbamoylnovobiocin |
| Formula |
C30H35NO10 |
| Weight |
569.226 |
| Canonical SMILES |
O[C@@H]1CO[C@H](O)[C@@H](O)[C@@H]1O |
| InChI |
1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m1/s1 |
| COMPOUND |
C12476 |
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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 |
0
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| Weight |
150.13
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| LogP(o/w) |
-2.359
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| SlogP |
-2.5823
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| LogS |
1.04741
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| SMR |
2.99792
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| TPSA (A2) |
90.15
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| Number of rings |
1
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| Number of atoms |
20
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| Chiral atoms |
4
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| H-bond acceptor |
5
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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 |
0
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| Heavy atoms |
10
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| Number of bonds |
20
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| Single bonds |
20
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| Rotatable single bonds |
0
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
126.625
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| ASA (A2) |
304.465
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| VSA (A2) |
159.191
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| Density |
1.18563
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0.250106
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| Potential energy (kcal/mol) |
48.1471
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| angle bend energy |
7.05563
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| electrostatic energy |
16.2882
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| non-bond energy |
24.2017
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| out-of-plane energy |
0
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| solvation energy |
-21.5086
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| bond stretch-bend energy |
0.829246
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| torsion energy |
11.7986
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| Van del Waals energy |
7.9135
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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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