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3DMET: B04515
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| Entry |
B04515 |
| Name |
5-Deoxodihydrokalafungin |
| Formula |
C16H16O5 |
| Weight |
288.0998 |
| Canonical SMILES |
C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c3c(O)cccc3C2 |
| InChI |
1/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-4,8,11,17H,5-7H2,1H3,(H,18,19)/t8-,11+/m1/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 |
288.2989929
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| LogP(o/w) |
1.669
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| SlogP |
2.07967
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| LogS |
-2.72853
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| SMR |
7.43721
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| TPSA (A2) |
83.83
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| Number of rings |
3
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| Number of atoms |
37
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| Chiral atoms |
2
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| H-bond acceptor |
5
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| H-bond donor |
3
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
21
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| Number of bonds |
39
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| Single bonds |
30
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| Rotatable single bonds |
2
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
266.25
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| ASA (A2) |
497.0187506
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| VSA (A2) |
293.5415348
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| Density |
1.08281312
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| Diameter |
10
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| Dipole (debye) |
1.5532853
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| Globularity |
0.03617350333
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| Potential energy (kcal/mol) |
46.69702336
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| angle bend energy |
11.0152919
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| electrostatic energy |
-3.085071539
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| non-bond energy |
33.72839945
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| out-of-plane energy |
0.007227824489
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| solvation energy |
-25.91735494
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| bond stretch-bend energy |
1.935988274
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| torsion energy |
-7.25975228
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| Van del Waals energy |
36.81347099
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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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