3DMET: B01214

Universal description

 
Entry B01214
Name Spermidine; N-(3-Aminopropyl)-1,4-butane-diamine
Formula C7H19N3
Weight 145.158
Canonical SMILES [NH3+]CCCC[NH2+]CCC[NH3+]
InChI 1/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3
CASRN® 124-20-9
COMPOUND C00315
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 3
Weight 148.274
LogP(o/w) -0.607
SlogP -2.7961
LogS 0.72766
SMR 4.10206
TPSA (A2) 71.89
Number of rings 0
Number of atoms 32
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 3
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 31
   Single bonds 31
   Rotatable single bonds 7
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 176.75
ASA (A2) 420.298
VSA (A2) 224.922
Density 0.821782
Diameter 9
Dipole (debye) 0
Globularity 0.0314577
Potential energy (kcal/mol) 31.5991
   angle bend energy 4.06914
   electrostatic energy 19.1675
   non-bond energy 25.6924
   out-of-plane energy 0
   solvation energy -346.81
   bond stretch-bend energy 0.0319929
   torsion energy -7.2754
   Van del Waals energy 6.52486

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry