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3DMET: B04676
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| Entry |
B04676 |
| Name |
Ethynodiol diacetate |
| Formula |
C24H32O4 |
| Weight |
384.23 |
| Canonical SMILES |
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO |
| InChI |
1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m0/s1 |
| CASRN® |
297-76-7 |
| COMPOUND |
C12724 |
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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 |
0
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| Weight |
182.172
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| LogP(o/w) |
-3.39
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| SlogP |
-3.5854
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| LogS |
1.6247
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| SMR |
3.81988
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| TPSA (A2) |
121.38
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| Number of rings |
0
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| Number of atoms |
26
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| Chiral atoms |
4
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| H-bond acceptor |
6
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| H-bond donor |
6
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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 |
12
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| Number of bonds |
25
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| Single bonds |
25
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| Rotatable single bonds |
5
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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) |
162.875
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| ASA (A2) |
364.016
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| VSA (A2) |
202.403
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| Density |
1.11848
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| Diameter |
7
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| Dipole (debye) |
0
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| Globularity |
0.0651523
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| Potential energy (kcal/mol) |
62.3429
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| angle bend energy |
6.38383
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| electrostatic energy |
24.1684
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| non-bond energy |
35.7072
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| out-of-plane energy |
0
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| solvation energy |
-25.2456
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| bond stretch-bend energy |
0.84755
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| torsion energy |
13.4708
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| Van del Waals energy |
11.5388
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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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