3DMET: B01217

Universal description

 
Entry B01217
Name L-Citrulline; 2-Amino-5-ureidovaleric acid; Citrulline
Formula C6H13N3O3
Weight 175.096
Canonical SMILES *[NH+](*)[C@@H](CCCNC(=O)N)C(=O)[OH-]
InChI 1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13,19H,2-5,8,11,14-17H2,1H3/q-1/b7-6-,10-9-,13-12-
CASRN® 372-75-8
COMPOUND C00327
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 175.188
LogP(o/w) -1.454
SlogP -3.2047
LogS -0.03712
SMR 3.85032
TPSA (A2) 122.89
Number of rings 0
Number of atoms 25
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 2
   Acidic atoms 2
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 24
   Single bonds 22
   Rotatable single bonds 5
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 164.75
ASA (A2) 391.082
VSA (A2) 209.266
Density 1.05113
Diameter 8
Dipole (debye) 0
Globularity 0.0386828
Potential energy (kcal/mol) -50.4943
   angle bend energy 11.8984
   electrostatic energy -92.2501
   non-bond energy -83.4278
   out-of-plane energy 0.00235734
   solvation energy -81.0115
   bond stretch-bend energy -1.56268
   torsion energy 0.430418
   Van del Waals energy 8.8223

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry