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3DMET: B05163
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| Entry |
B05163 |
| Name |
Nerolidyl diphosphate; NPP |
| Formula |
C15H28O7P2 |
| Weight |
382.131 |
| Canonical SMILES |
CC(=CCC/C(=C/CCC(C)(OP(=O)(O)OP(=O)(O)O)C=C)/C)C |
| InChI |
1/C15H28O7P2/c1-6-15(5,21-24(19,20)22-23(16,17)18)12-8-11-14(4)10-7-9-13(2)3/h6,9,11H,1,7-8,10,12H2,2-5H3,(H,19,20)(H2,16,17,18)/b14-11+ |
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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 |
382.3299942
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| LogP(o/w) |
1.225
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| SlogP |
2.4899
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| LogS |
-3.50808
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| SMR |
9.29244
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| TPSA (A2) |
113.29
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| Number of rings |
0
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| Number of atoms |
52
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| Chiral atoms |
2
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| H-bond acceptor |
6
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| H-bond donor |
5
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
24
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| Number of bonds |
51
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| Single bonds |
48
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| Rotatable single bonds |
11
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
354.125
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| ASA (A2) |
675.4578347
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| VSA (A2) |
419.9745584
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| Density |
1.079647002
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| Diameter |
14
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| Dipole (debye) |
0.8417941106
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| Globularity |
0.1059729296
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| Potential energy (kcal/mol) |
-95.28727515
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| angle bend energy |
45.57428005
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| electrostatic energy |
-125.9739227
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| non-bond energy |
-99.30695369
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| out-of-plane energy |
0.0007814874959
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| solvation energy |
-14.08703021
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| bond stretch-bend energy |
-0.9510209466
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| torsion energy |
-50.88661734
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| Van del Waals energy |
26.66696902
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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 |
Undefined chiral atoms
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