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3DMET: B01400
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| Entry |
B01400 |
| Name |
7-Dehydrocholesterol; Provitamin D3; Cholesta-5,7-dien-3beta-ol |
| Formula |
C27H44O |
| Weight |
384.339 |
| Canonical SMILES |
O[C@@H]1O[C@H](COP(=O)([OH-])[OH-])[C@@H](O)[C@H](O)[C@H]1O |
| InChI |
1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-12H,1H2/q-2/t2-,3-,4+,5-,6-/m1/s1 |
| CASRN® |
434-16-2 |
| COMPOUND |
C01164 |
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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 |
-2
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| Weight |
258.119
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| LogP(o/w) |
-3.919
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| SlogP |
-5.4386
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| LogS |
1.31933
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| SMR |
4.17722
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| TPSA (A2) |
150.59
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| Number of rings |
1
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| Number of atoms |
27
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| Chiral atoms |
5
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| H-bond acceptor |
6
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| H-bond donor |
4
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| Acidic atoms |
3
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
16
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| Number of bonds |
27
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| Single bonds |
27
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| Rotatable single bonds |
3
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
192
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| ASA (A2) |
426.731
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| VSA (A2) |
241.553
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| Density |
1.35487
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| Diameter |
8
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| Dipole (debye) |
0
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| Globularity |
0.0560369
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| Potential energy (kcal/mol) |
-85.1635
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| angle bend energy |
27.4465
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| electrostatic energy |
-150.687
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| non-bond energy |
-141.248
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| out-of-plane energy |
0
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| solvation energy |
-429.941
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| bond stretch-bend energy |
-1.83468
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| torsion energy |
17.8203
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| Van del Waals energy |
9.43956
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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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