3DMET: B00065

Universal description

 
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
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 101.081
LogP(o/w) -0.153
SlogP -1.2846
LogS 0.35678
SMR 2.0305
TPSA (A2) 57.2
Number of rings 0
Number of atoms 12
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 7
Number of bonds 11
   Single bonds 9
   Rotatable single bonds 3
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 93.125
ASA (A2) 261.216
VSA (A2) 122.174
Density 1.09626
Diameter 5
Dipole (debye) 0
Globularity 0.0661401
Potential energy (kcal/mol) -25.434
   angle bend energy 7.8142
   electrostatic energy -41.4503
   non-bond energy -37.6175
   out-of-plane energy 0
   solvation energy -113.987
   bond stretch-bend energy -1.34246
   torsion energy -0.289365
   Van del Waals energy 3.83272

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry