3DMET: B00052

Universal description

 
Entry B00052
Name agmatine; (4-aminobutyl) guanidine
Formula C5H14N4
Weight 130.192
Canonical SMILES NCCCCNC(=N)N
InChI 1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
KEGG C00179
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 130.195
LogP(o/w) -0.424
SlogP -0.79163
LogS -0.00598
SMR 3.82052
TPSA (A2) 87.92
Number of rings 0
Number of atoms 23
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 22
   Single bonds 21
   Rotatable single bonds 4
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 140.75
ASA (A2) 349.028
VSA (A2) 182.966
Density 0.925009
Diameter 7
Dipole (debye) 1.11837
Globularity 0.0344752
Potential energy (kcal/mol) -51.5119
   angle bend energy 6.08142
   electrostatic energy -59.0905
   non-bond energy -52.6908
   out-of-plane energy 0.000265875
   solvation energy -29.805
   bond stretch-bend energy -0.045036
   torsion energy -5.73472
   Van del Waals energy 6.39969