3DMET: B00007

Universal description

 
Entry B00007
Name L-glutamate; L-glutamic acid; L-glutaminic acid; glutamate
Formula C5H9NO4
Weight 147.129
Canonical SMILES N[C@@H](CCC(=O)O)C(=O)O
InChI 1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
KEGG C00025
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 147.13
LogP(o/w) -3.36373
SlogP -0.7369
LogS 0.64273
SMR 3.2481
TPSA (A2) 100.62
Number of rings 0
Number of atoms 19
   Chiral atoms 1
   H-bond acceptor 5
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 18
   Single bonds 16
   Rotatable single bonds 4
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 128.75
ASA (A2) 320.142
VSA (A2) 164.994
Density 1.14276
Diameter 6
Dipole (debye) 0.41187
Globularity 0.0767906
Potential energy (kcal/mol) -1.52466
   angle bend energy 4.17792
   electrostatic energy -12.0394
   non-bond energy -3.05837
   out-of-plane energy 0.0574876
   solvation energy -16.3882
   bond stretch-bend energy 0.467055
   torsion energy -4.32649
   Van del Waals energy 8.98104