3DMET: B01331

Universal description

 
Entry B01331
Name D-arginine; D-2-amino-5-guanidinovaleric acid
Formula C6H14N4O2
Weight 174.201
Canonical SMILES N[C@H](CCCNC(=N)N)C(=O)O
InChI 1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1
KEGG C00792
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 174.204
LogP(o/w) -3.19673
SlogP -1.33843
LogS -0.00182
SMR 4.4762
TPSA (A2) 125.22
Number of rings 0
Number of atoms 26
   Chiral atoms 1
   H-bond acceptor 4
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 25
   Single bonds 23
   Rotatable single bonds 5
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 165.25
ASA (A2) 393.585
VSA (A2) 210.106
Density 1.05418
Diameter 8
Dipole (debye) 0.663623
Globularity 0.0634976
Potential energy (kcal/mol) -36.5987
   angle bend energy 8.96526
   electrostatic energy -54.4617
   non-bond energy -46.2636
   out-of-plane energy 0.00616773
   solvation energy -26.1353
   bond stretch-bend energy 0.44518
   torsion energy -1.54726
   Van del Waals energy 8.19808