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3DMET: B01061
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| Entry |
B01061 |
| Name |
5-Chloro-2-hydroxymuconic semialdehyde |
| Formula |
C6H5ClO4 |
| Weight |
175.9876 |
| Canonical SMILES |
OC(=O)/C(=C\C=C(\Cl)/C=O)/O |
| InChI |
1/C6H5ClO4/c7-4(3-8)1-2-5(9)6(10)11/h1-3,9H,(H,10,11)/b4-1+,5-2+ |
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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 |
176.5549956
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| LogP(o/w) |
1.28
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| SlogP |
0.9434
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| LogS |
-1.13548
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| SMR |
3.91396
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| TPSA (A2) |
74.6
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| Number of rings |
0
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| Number of atoms |
16
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| Chiral atoms |
0
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| H-bond acceptor |
4
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| H-bond donor |
4
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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 |
11
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| Number of bonds |
15
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| Single bonds |
11
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| Rotatable single bonds |
3
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| Double bonds |
4
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
140.875
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| ASA (A2) |
337.8382329
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| VSA (A2) |
173.9342621
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| Density |
1.253274148
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| Diameter |
7
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| Dipole (debye) |
1.553505481
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| Globularity |
0.05015351567
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| Potential energy (kcal/mol) |
30.14484284
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| angle bend energy |
11.34976987
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| electrostatic energy |
-0.8917419066
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| non-bond energy |
10.54964193
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| out-of-plane energy |
0.003501618398
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| solvation energy |
-17.16654549
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| bond stretch-bend energy |
0.7414895506
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| torsion energy |
4.853010012
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| Van del Waals energy |
11.44138384
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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 |
Completely same chiraliry
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