3DMET: B00017

Universal description

 
Entry B00017
Name L-Glutamine; L-2-Aminoglutaramic acid
Formula C5H10N2O3
Weight 146.069
Canonical SMILES N[C@@H](CCC(=O)N)C(=O)O
InChI 1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
CASRN® 56-85-9
COMPOUND C00064
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 146.146
LogP(o/w) -4.09773
SlogP -1.3362
LogS 0.36001
SMR 3.40396
TPSA (A2) 106.41
Number of rings 0
Number of atoms 20
   Chiral atoms 1
   H-bond acceptor 4
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 19
   Single bonds 17
   Rotatable single bonds 4
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 133.75
ASA (A2) 334.768
VSA (A2) 172.286
Density 1.09268
Diameter 6
Dipole (debye) 1.46448
Globularity 0.0749638
Potential energy (kcal/mol) 13.6591
   angle bend energy 4.99698
   electrostatic energy -6.14961
   non-bond energy 1.52947
   out-of-plane energy 0.000453761
   solvation energy -22.9788
   bond stretch-bend energy 0.567136
   torsion energy 0.21174
   Van del Waals energy 7.67908

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry