3DMET: B01217

Universal description

 
Entry B01217
Name L-citrulline; 2-amino-5-ureidovaleric acid; citrulline
Formula C6H13N3O3
Weight 175.186
Canonical SMILES N[C@@H](CCCNC(=O)N)C(=O)O
InChI 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
KEGG C00327
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 175.188
LogP(o/w) -3.97373
SlogP -1.1532
LogS 0.19894
SMR 4.24313
TPSA (A2) 118.44
Number of rings 0
Number of atoms 25
   Chiral atoms 1
   H-bond acceptor 4
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   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) 161.625
ASA (A2) 383.612
VSA (A2) 208.152
Density 1.08392
Diameter 8
Dipole (debye) 1.16666
Globularity 0.0388766
Potential energy (kcal/mol) -26.242
   angle bend energy 4.24353
   electrostatic energy -38.4264
   non-bond energy -28.0656
   out-of-plane energy 0.0593038
   solvation energy -15.6687
   bond stretch-bend energy 0.434811
   torsion energy -4.27179
   Van del Waals energy 10.3608