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3DMET: B04646
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| Entry |
B04646 |
| Name |
Novclobiocin 105 |
| Formula |
C28H30ClNO10 |
| Weight |
575.156 |
| Canonical SMILES |
O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[OH-] |
| InChI |
1/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-10,12H/q-1/t1-,2-,3+,4-,6+/m0/s1 |
| COMPOUND |
C12472 |
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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 |
193.131
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| LogP(o/w) |
-2.612
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| SlogP |
-4.4638
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| LogS |
0.79112
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| SMR |
3.39072
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| TPSA (A2) |
130.28
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| Number of rings |
1
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| Number of atoms |
22
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| Chiral atoms |
5
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| H-bond acceptor |
5
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| H-bond donor |
4
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| Acidic atoms |
2
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
13
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| Number of bonds |
22
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| Single bonds |
21
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| Rotatable single bonds |
1
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
150.5
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| ASA (A2) |
348.879
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| VSA (A2) |
190.169
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| Density |
1.28996
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.119643
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| Potential energy (kcal/mol) |
50.6435
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| angle bend energy |
13.287
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| electrostatic energy |
4.18859
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| non-bond energy |
14.2855
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| out-of-plane energy |
6.51331e-05
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| solvation energy |
-138.605
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| bond stretch-bend energy |
-0.472993
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| torsion energy |
14.0625
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| Van del Waals energy |
10.0969
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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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