3DMET: B04814

Universal description
 
Entry B04814
Name Palmitoyl-CoA; Hexadecanoyl-CoA
Formula C37H66N7O17P3S
Weight 1005.34
Canonical SMILES CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
InChI 1/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48,50-51,53,55H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H2,38,41,42)/q-4/t26-,30-,31-,32+,36-/m1/s1
CASRN® 1763-10-6
COMPOUND C00154
 

2D and 3D structures/descriptors
 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors
Formal charge -4
Weight 1001.92
LogP(o/w) 0.98806
SlogP -1.4971
LogS -9.87269
SMR 22.6587
TPSA (A2) 350.99
Number of rings 3
Number of atoms 127
   Chiral atoms 7
   H-bond acceptor 12
   H-bond donor 5
   Acidic atoms 7
   Basic atoms 0
   Aromatic atoms 9
    Heavy atoms 65
Number of bonds 129
   Single bonds 116
   Rotatable single bonds 33
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 10
Volume (A3) 873.125
ASA (A2) 1156.52
VSA (A2) 992.375
Density 1.15213
Diameter 41
Dipole (debye) 0
Globularity 0.132119
Potential energy (kcal/mol) -292.048
   angle bend energy 94.0367
   electrostatic energy -508.363
   non-bond energy -419.067
   out-of-plane energy 0.050474
   solvation energy -820.998
   bond stretch-bend energy -8.77405
   torsion energy 2.72653
   Van del Waals energy 89.2961

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