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3DMET: B01992
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| Entry |
B01992 |
| Name |
Nivalenol |
| Formula |
C15H20O7 |
| Weight |
312.121 |
| Canonical SMILES |
Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]3O[C@H](CO)[C@H]4O[P@](=O)([OH-])O[C@@H]34 |
| InChI |
1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16,18H,1H2,(H3,11,13,14,17)/q-1/t3-,5-,6-,9-/m1/s1 |
| CASRN® |
23282-20-4 |
| COMPOUND |
C06080 |
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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 |
-1
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| Weight |
344.2
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| LogP(o/w) |
-3.04
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| SlogP |
-3.2599
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| LogS |
-1.22132
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| SMR |
6.87484
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| TPSA (A2) |
167.36
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| Number of rings |
4
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| Number of atoms |
34
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| Chiral atoms |
5
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| H-bond acceptor |
7
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| H-bond donor |
3
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| Acidic atoms |
2
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| Basic atoms |
0
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| Aromatic atoms |
5
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| Heavy atoms |
23
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| Number of bonds |
37
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| Single bonds |
30
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| Rotatable single bonds |
2
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
5
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| Volume (A3) |
255.875
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| ASA (A2) |
504.958
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| VSA (A2) |
296.224
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| Density |
1.34913
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| Diameter |
9
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| Dipole (debye) |
0
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| Globularity |
0.116788
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| Potential energy (kcal/mol) |
43.8746
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| angle bend energy |
39.5057
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| electrostatic energy |
-114.294
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| non-bond energy |
-98.4004
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| out-of-plane energy |
41.0567
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| solvation energy |
-133.729
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| bond stretch-bend energy |
1.53907
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| torsion energy |
36.0236
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| Van del Waals energy |
15.8937
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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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