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3DMET: B04623
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| Entry |
B04623 |
| Name |
Rhodomycin D |
| Formula |
C28H31NO11 |
| Weight |
557.19 |
| Canonical SMILES |
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O |
| InChI |
1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 |
| COMPOUND |
C12426 |
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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 |
180.156
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| LogP(o/w) |
-2.932
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| SlogP |
-3.2214
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| LogS |
1.24995
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| SMR |
3.5986
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| TPSA (A2) |
110.38
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| Number of rings |
1
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| Number of atoms |
24
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| Chiral atoms |
5
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| H-bond acceptor |
6
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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 |
0
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| Heavy atoms |
12
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| Number of bonds |
24
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| Single bonds |
24
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| Rotatable single bonds |
1
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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) |
153.25
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| ASA (A2) |
348.182
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| VSA (A2) |
188.94
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| Density |
1.17557
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.110248
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| Potential energy (kcal/mol) |
59.141
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| angle bend energy |
8.25868
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| electrostatic energy |
20.848
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| non-bond energy |
30.1433
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| out-of-plane energy |
0
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| solvation energy |
-24.2369
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| bond stretch-bend energy |
0.97863
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| torsion energy |
14.6123
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| Van del Waals energy |
9.29522
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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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