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3DMET: B04467
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| Entry |
B04467 |
| Name |
4-Demethylpremithramycinone |
| Formula |
C20H16O9 |
| Weight |
400.0794 |
| Canonical SMILES |
CC(=O)C1=C(O)[C@@H](O)[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O |
| InChI |
1/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,15,22-26,29H,4H2,1H3/t10-,15-,20+/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 |
400.33899
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| LogP(o/w) |
0.431
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| SlogP |
0.38737
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| LogS |
-3.34533
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| SMR |
9.67663
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| TPSA (A2) |
172.59
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| Number of rings |
4
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| Number of atoms |
45
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| Chiral atoms |
3
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| H-bond acceptor |
9
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| H-bond donor |
8
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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 |
29
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| Number of bonds |
48
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| Single bonds |
33
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| Rotatable single bonds |
1
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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) |
331.125
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| ASA (A2) |
576.4114436
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| VSA (A2) |
355.7169369
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| Density |
1.209026773
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| Diameter |
12
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| Dipole (debye) |
1.772050933
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| Globularity |
0.1721715595
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| Potential energy (kcal/mol) |
100.6947481
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| angle bend energy |
17.88304523
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| electrostatic energy |
3.230054679
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| non-bond energy |
66.57148943
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| out-of-plane energy |
0.003449528913
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| solvation energy |
-42.3739829
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| bond stretch-bend energy |
3.273057028
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| torsion energy |
2.469745912
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| Van del Waals energy |
63.34143475
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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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