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3DMET: B04468
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| Entry |
B04468 |
| Name |
Premithramycinone |
| Formula |
C21H18O9 |
| Weight |
414.0951 |
| Canonical SMILES |
CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O)C(=O)C |
| InChI |
1/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3/t11-,18-,21+/m0/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 |
414.3659896
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| LogP(o/w) |
1.043
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| SlogP |
1.04147
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| LogS |
-3.69051
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| SMR |
10.15565
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| TPSA (A2) |
161.59
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| Number of rings |
4
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| Number of atoms |
48
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| Chiral atoms |
3
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| H-bond acceptor |
9
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| H-bond donor |
7
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
10
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| Heavy atoms |
30
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| Number of bonds |
51
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| Single bonds |
36
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| Rotatable single bonds |
2
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
11
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| Volume (A3) |
350.625
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| ASA (A2) |
610.3464463
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| VSA (A2) |
381.7414364
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| Density |
1.181792485
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| Diameter |
12
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| Dipole (debye) |
1.952798709
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| Globularity |
0.1768535457
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| Potential energy (kcal/mol) |
105.5329479
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| angle bend energy |
20.09673768
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| electrostatic energy |
2.153885287
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| non-bond energy |
66.43629803
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| out-of-plane energy |
0.00428382945
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| solvation energy |
-37.45461177
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| bond stretch-bend energy |
3.617316672
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| torsion energy |
4.91908899
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| Van del Waals energy |
64.28241275
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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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