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3DMET: B00065
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| Entry |
B00065 |
| Name |
Succinate semialdehyde; Succinic semialdehyde; 4-Oxobutanoate |
| Formula |
C4H6O3 |
| Weight |
102.032 |
| Canonical SMILES |
[OH-]C(=O)CCC=O |
| InChI |
1/C4H6O3/c5-3-1-2-4(6)7/h3,6H,1-2H2/q-1 |
| CASRN® |
692-29-5 |
| COMPOUND |
C00232 |
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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 |
-1
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| Weight |
101.081
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| LogP(o/w) |
-0.153
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| SlogP |
-1.2846
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| LogS |
0.35678
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| SMR |
2.0305
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| TPSA (A2) |
57.2
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| Number of rings |
0
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| Number of atoms |
12
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
0
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| Acidic atoms |
2
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
7
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| Number of bonds |
11
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| Single bonds |
9
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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) |
93.125
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| ASA (A2) |
261.216
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| VSA (A2) |
122.174
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| Density |
1.09626
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0.0661401
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| Potential energy (kcal/mol) |
-25.434
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| angle bend energy |
7.8142
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| electrostatic energy |
-41.4503
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| non-bond energy |
-37.6175
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| out-of-plane energy |
0
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| solvation energy |
-113.987
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| bond stretch-bend energy |
-1.34246
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| torsion energy |
-0.289365
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| Van del Waals energy |
3.83272
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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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