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3DMET: B04516
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| Entry |
B04516 |
| Name |
Dihydrokalafungin |
| Formula |
C16H14O6 |
| Weight |
302.079 |
| Canonical SMILES |
C[C@H]1O[C@H](CC(=O)O)CC2=C1C(=O)c3c(O)cccc3C2=O |
| InChI |
1/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/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 |
302.2819924
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| LogP(o/w) |
1.136
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| SlogP |
1.7199
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| LogS |
-2.68496
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| SMR |
7.49986
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| TPSA (A2) |
100.9
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| Number of rings |
3
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| Number of atoms |
36
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| Chiral atoms |
2
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| H-bond acceptor |
6
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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 |
22
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| Number of bonds |
38
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| Single bonds |
28
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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 |
6
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| Volume (A3) |
267
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| ASA (A2) |
494.5655223
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| VSA (A2) |
292.510294
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| Density |
1.132142295
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| Diameter |
10
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| Dipole (debye) |
0.8266608141
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| Globularity |
0.03265791009
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| Potential energy (kcal/mol) |
43.19493635
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| angle bend energy |
13.71061054
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| electrostatic energy |
-14.04251497
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| non-bond energy |
24.55385386
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| out-of-plane energy |
0.007588544011
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| solvation energy |
-26.73068996
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| bond stretch-bend energy |
3.193020184
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| torsion energy |
-5.387447013
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| Van del Waals energy |
38.59636883
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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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