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](CO[P@](=O)([OH-])O[P@](=O)([OH-])OP(=O)([OH-])[OH-])[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/h2-4,6-7,10,16-19,21,23H,1H2,(H2,11,12,13)/q-4/t4-,6-,7-,10-/m1/s1
CASRN® 56-65-5
COMPOUND C00002
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -4
Weight 503.15
LogP(o/w) -5.16994
SlogP -7.2721
LogS -0.6115
SMR 8.4652
TPSA (A2) 266.49
Number of rings 3
Number of atoms 43
   Chiral atoms 6
   H-bond acceptor 7
   H-bond donor 3
   Acidic atoms 7
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 31
Number of bonds 45
   Single bonds 35
   Rotatable single bonds 8
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 348.125
ASA (A2) 681.481
VSA (A2) 413.934
Density 1.4569
Diameter 15
Dipole (debye) 0
Globularity 0.0602754
Potential energy (kcal/mol) -69.846
   angle bend energy 80.9538
   electrostatic energy -267.691
   non-bond energy -242.548
   out-of-plane energy 40.6867
   solvation energy -958.339
   bond stretch-bend energy -2.68601
   torsion energy 25.3734
   Van del Waals energy 25.1429

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry