3DMET: B05112

Universal description

 
Entry B05112
Name D-octopine; N2-(D-1-carboxyethyl)-L-arginine; N2-(1-carboxyethyl)-L-arginine; arginine, N2-(1-carboxyethyl)-, L-; D-(+)-octopine; L-arginine, N2-(1-carboxyethyl)-, (R)-; L-arginine, N2-[(1R)-1-carboxyethyl]-; octopine
Formula C9H18N4O4
Weight 246.264
Canonical SMILES C[C@@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)O
InChI 1/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1
KEGG C04137
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 246.267
LogP(o/w) -0.306
SlogP -1.23443
LogS -0.40045
SMR 6.08081
TPSA (A2) 148.53
Number of rings 0
Number of atoms 35
   Chiral atoms 2
   H-bond acceptor 6
   H-bond donor 8
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 17
Number of bonds 34
   Single bonds 31
   Rotatable single bonds 8
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 228.75
ASA (A2) 481.83
VSA (A2) 275.727
Density 1.07658
Diameter 10
Dipole (debye) 1.35026
Globularity 0.0676858
Potential energy (kcal/mol) -28.0863
   angle bend energy 12.2075
   electrostatic energy -60.7605
   non-bond energy -42.7365
   out-of-plane energy 0.101925
   solvation energy -6.33394
   bond stretch-bend energy 1.13189
   torsion energy -1.66137
   Van del Waals energy 18.024