3DMET: B00088

Universal description

 
Entry B00088
Name 2-oxoadipate; 2-oxoadipic acid
Formula C6H8O5
Weight 160.124
Canonical SMILES OC(=O)CCCC(=O)C(=O)O
InChI 1/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
KEGG C00322
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 160.125
LogP(o/w) -0.527
SlogP -0.105
LogS 0.12082
SMR 3.41296
TPSA (A2) 91.67
Number of rings 0
Number of atoms 19
   Chiral atoms 0
   H-bond acceptor 5
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 11
Number of bonds 18
   Single bonds 15
   Rotatable single bonds 5
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 137.375
ASA (A2) 340.017
VSA (A2) 170.031
Density 1.16561
Diameter 7
Dipole (debye) 0.786541
Globularity 0.031878
Potential energy (kcal/mol) 3.54748
   angle bend energy 5.59632
   electrostatic energy -8.53418
   non-bond energy -1.42967
   out-of-plane energy 2.94963e-05
   solvation energy -28.6738
   bond stretch-bend energy -0.207134
   torsion energy -1.48605
   Van del Waals energy 7.10451