3DMET: B00612

Universal description

 
Entry B00612
Name Nomega,Nomega'-Dimethyl-L-arginine; NG,NG-Dimethyl-L-arginine
Formula C8H18N4O2
Weight 202.143
Canonical SMILES *[NH+](*)[C@H](C(=O)[OH-])C(*)(*)C(*)(*)C(*)(*)[NH2]=C(N)N(C)C
InChI 1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m0/s1
CASRN® 30315-93-6
COMPOUND C03626
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 202.258
LogP(o/w) -0.432
SlogP -2.9967
LogS 2.52764
SMR 5.10935
TPSA (A2) 109.39
Number of rings 0
Number of atoms 32
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 2
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 14
Number of bonds 31
   Single bonds 29
   Rotatable single bonds 6
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 206.5
ASA (A2) 452.339
VSA (A2) 252.397
Density 0.940445
Diameter 9
Dipole (debye) 0
Globularity 0.0332957
Potential energy (kcal/mol) -2.03693
   angle bend energy 21.7598
   electrostatic energy -104.727
   non-bond energy -91.1984
   out-of-plane energy 0.000622332
   solvation energy -89.0919
   bond stretch-bend energy -1.68695
   torsion energy 6.26138
   Van del Waals energy 13.5281

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry