3DMET: B01214

Universal description

 
Entry B01214
Name spermidine; N-(3-aminopropyl)-1,4-butane-diamine
Formula C7H19N3
Weight 145.247
Canonical SMILES NCCCCNCCCN
InChI 1/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
KEGG C00315
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 145.25
LogP(o/w) -0.607
SlogP -0.3363
LogS 0.65449
SMR 4.48295
TPSA (A2) 64.07
Number of rings 0
Number of atoms 29
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 28
   Single bonds 28
   Rotatable single bonds 7
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 174
ASA (A2) 415.952
VSA (A2) 219.276
Density 0.83477
Diameter 9
Dipole (debye) 0.409154
Globularity 0.0324281
Potential energy (kcal/mol) -12.0508
   angle bend energy 1.23358
   electrostatic energy -0.455166
   non-bond energy 9.85167
   out-of-plane energy 0
   solvation energy -14.9343
   bond stretch-bend energy 0.0149443
   torsion energy -24.0464
   Van del Waals energy 10.3068