3DMET: B01125

Universal description

 
Entry B01125
Name ATP; Adenosine 5'-triphosphate
Formula C10H16N5O13P3
Weight 506.996
Canonical SMILES Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O
InChI 1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
CASRN® 56-65-5
COMPOUND C00002
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 507.182
LogP(o/w) -4.96994
SlogP -4.7441
LogS -0.32542
SMR 9.35272
TPSA (A2) 279.13
Number of rings 3
Number of atoms 47
   Chiral atoms 6
   H-bond acceptor 14
   H-bond donor 10
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 31
Number of bonds 49
   Single bonds 39
   Rotatable single bonds 8
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 348.125
ASA (A2) 682.054
VSA (A2) 413.896
Density 1.4569
Diameter 15
Dipole (debye) 2.16307
Globularity 0.060276
Potential energy (kcal/mol) -59.057
   angle bend energy 79.1848
   electrostatic energy -179.56
   non-bond energy -155.306
   out-of-plane energy 40.7548
   solvation energy -63.0492
   bond stretch-bend energy 0.0607779
   torsion energy -41.5619
   Van del Waals energy 24.2539

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry