3DMET: B01135

Universal description

 
Entry B01135
Name GDP; Guanosine 5'-diphosphate; Guanosine diphosphate
Formula C10H15N5O11P2
Weight 443.024
Canonical SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O
InChI 1/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
CASRN® 146-91-8
COMPOUND C00035
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 443.202
LogP(o/w) -4.657
SlogP -4.6267
LogS -0.24082
SMR 8.45436
TPSA (A2) 248.28
Number of rings 3
Number of atoms 43
   Chiral atoms 5
   H-bond acceptor 12
   H-bond donor 9
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 5
    Heavy atoms 28
Number of bonds 45
   Single bonds 38
   Rotatable single bonds 6
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 5
Volume (A3) 311.75
ASA (A2) 613.408
VSA (A2) 372.699
Density 1.42166
Diameter 13
Dipole (debye) 2.6961
Globularity 0.116094
Potential energy (kcal/mol) -7.54777
   angle bend energy 70.1109
   electrostatic energy -147.379
   non-bond energy -128.83
   out-of-plane energy 41.6349
   solvation energy -63.3358
   bond stretch-bend energy 1.08645
   torsion energy -16.6161
   Van del Waals energy 18.5488

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry