3DMET: B04638

Universal description

 
Entry B04638
Name 5-Aminopentanal
Formula C5H11NO
Weight 101.084
Canonical SMILES CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)([OH-])O[P@@](=O)([OH-])OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)([OH-])[OH-])n2cnc3c(N)ncnc23
InChI 1/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36,38-39,41,43H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H2,26,29,30)/q-4/t14-,18-,19-,20-,24-/m1/s1
COMPOUND C12455
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -4
Weight 833.599
LogP(o/w) -4.31594
SlogP -6.1783
LogS -3.69005
SMR 17.1183
TPSA (A2) 350.99
Number of rings 3
Number of atoms 91
   Chiral atoms 7
   H-bond acceptor 12
   H-bond donor 5
   Acidic atoms 7
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 53
Number of bonds 93
   Single bonds 80
   Rotatable single bonds 21
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 670.5
ASA (A2) 1195.48
VSA (A2) 777.476
Density 1.24926
Diameter 29
Dipole (debye) 0
Globularity 0.0470326
Potential energy (kcal/mol) -200.391
   angle bend energy 61.218
   electrostatic energy -363.151
   non-bond energy -304.748
   out-of-plane energy 0.0539384
   solvation energy -663.205
   bond stretch-bend energy -5.27968
   torsion energy 17.3181
   Van del Waals energy 58.4021

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry