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3DMET: B05347
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| Entry |
B05347 |
| Name |
Iridodial |
| Formula |
C10H16O2 |
| Weight |
168.115 |
| Canonical SMILES |
C[C@@H](C=O)[C@H]1CC[C@@H](C)[C@H]1C=O |
| InChI |
1/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8+,9-,10-/m1/s1 |
| COMPOUND |
C06069 |
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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 |
168.236
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| LogP(o/w) |
1.822
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| SlogP |
1.6826
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| LogS |
-1.46841
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| SMR |
4.667
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| TPSA (A2) |
34.14
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| Number of rings |
1
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| Number of atoms |
28
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| Chiral atoms |
4
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| H-bond acceptor |
2
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| H-bond donor |
0
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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 |
28
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| Single bonds |
26
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| Rotatable single bonds |
3
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
180.5
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| ASA (A2) |
364.86
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| VSA (A2) |
207.627
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| Density |
0.932055
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.242286
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| Potential energy (kcal/mol) |
28.2669
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| angle bend energy |
13.3537
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| electrostatic energy |
-2.24719
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| non-bond energy |
10.7689
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| out-of-plane energy |
0.0189028
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| solvation energy |
-11.1798
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| bond stretch-bend energy |
-0.147977
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| torsion energy |
2.0513
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| Van del Waals energy |
13.0161
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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 |
Undefined chiral atoms
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