3DMET: B04811

Universal description

 
Entry B04811
Name butanoyl-CoA; butyryl-CoA
Formula C25H42N7O17P3S
Weight 837.618
Canonical SMILES CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(=O)(O)O)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/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
KEGG C00136
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 837.631
LogP(o/w) -4.11594
SlogP -3.6503
LogS -3.40397
SMR 18.0059
TPSA (A2) 363.63
Number of rings 3
Number of atoms 95
   Chiral atoms 7
   H-bond acceptor 19
   H-bond donor 12
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 53
Number of bonds 97
   Single bonds 84
   Rotatable single bonds 21
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 666.5
ASA (A2) 928.187
VSA (A2) 762.676
Density 1.25676
Diameter 29
Dipole (debye) 1.60853
Globularity 0.09008
Potential energy (kcal/mol) -160.58
   angle bend energy 41.3447
   electrostatic energy -222.469
   non-bond energy -165.826
   out-of-plane energy 0.0725339
   solvation energy 52.9319
   bond stretch-bend energy -2.03332
   torsion energy -44.2663
   Van del Waals energy 56.6427