3DMET: B04847

Universal description
 
Entry B04847
Name (S)-3-Hydroxy-3-methylglutaryl-CoA; Hydroxymethylglutaryl-CoA; Hydroxymethylglutaroyl coenzyme A; HMG-CoA; 3-Hydroxy-3-methylglutaryl-CoA
Formula C27H44N7O20P3S
Weight 911.157
Canonical SMILES CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(=O)[OH-]
InChI 1/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,36,39-40,42-44,46,48H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H2,28,31,32)/q-5/t14-,19-,20-,21+,25-,27+/m1/s1
CASRN® 1553-55-5
COMPOUND C00356
 

2D and 3D structures/descriptors
 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors
Formal charge -5
Weight 906.626
LogP(o/w) -5.72294
SlogP -8.6973
LogS -3.1105
SMR 18.114
TPSA (A2) 411.35
Number of rings 3
Number of atoms 97
   Chiral atoms 8
   H-bond acceptor 13
   H-bond donor 6
   Acidic atoms 9
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 58
Number of bonds 99
   Single bonds 85
   Rotatable single bonds 23
   Double bonds 4
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 711.125
ASA (A2) 1086.38
VSA (A2) 817.711
Density 1.28201
Diameter 31
Dipole (debye) 0
Globularity 0.187649
Potential energy (kcal/mol) -235.599
   angle bend energy 80.3951
   electrostatic energy -458.505
   non-bond energy -379.275
   out-of-plane energy 0.169328
   solvation energy -797.357
   bond stretch-bend energy -7.71593
   torsion energy 30.7639
   Van del Waals energy 79.2299

Three-dimensionalizing operation
converted by CORINA
confirmed by InChI
status Undefined chiral atoms