3DMET: B00052

Universal description

 
Entry B00052
Name Agmatine; (4-Aminobutyl) guanidine
Formula C5H14N4
Weight 130.122
Canonical SMILES NC(=[NH+]CCCC[NH3+])N
InChI 1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2
CASRN® 306-60-5
COMPOUND C00179
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 2
Weight 132.211
LogP(o/w) -0.289
SlogP -3.6375
LogS 0.0428
SMR 3.62006
TPSA (A2) 93.65
Number of rings 0
Number of atoms 25
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 4
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 24
   Single bonds 23
   Rotatable single bonds 4
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 142.875
ASA (A2) 359.492
VSA (A2) 185.473
Density 0.911251
Diameter 7
Dipole (debye) 0
Globularity 0.0329663
Potential energy (kcal/mol) -27.7808
   angle bend energy 1.74814
   electrostatic energy -44.2835
   non-bond energy -37.1777
   out-of-plane energy 2.13685e-05
   solvation energy -182.462
   bond stretch-bend energy -0.198889
   torsion energy -5.26013
   Van del Waals energy 7.10587

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry