CompChem-Database: details for selected entry

ChEBI178186 (94330)

FormulaC52H98O6
MW819.34
InChIKeyZPPRXSIIYZXCGY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds155
Rotat_Bonds50
Unbranched_Chain17
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP19.91
logP16.5946
PSA78.9
MR255.459
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-482.51292
PM7_Total_Energy_ev-9487.75473
PM7_Electronic_Energy_ev-133007.06583
PM7_Dipole_Debye4.07203
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.715
PM7_LUMO_Energy_ev0.886
PM7_COSMO_Area_square_ang889.14
PM7_COSMO_Volue_cubic_ang1261.14
PM7_Electron_Affinity_ev-0.886
PM7_Ionization_Energy_ev9.715
PM7_Energy_Gap_ev10.601
PM7_Global_Hardness_ev5.3005
PM7_Global_Softness_ev0.18866144703329873
PM7_Chemical_Potential_ev-4.4145
PM7_Electronigativity_ev4.4145
PM7_Back_Donation_Energy_ev-1.325125
PM7_Electrophilicity_ev1.8382992406376757
OPENEYE_Name[(2~{S})-3-[(~{Z})-hexadec-9-enoyl]oxy-2-pentadecanoyloxy-propyl] octadecanoate
SMILESC(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)CCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChI1/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-29-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-30-27-23-20-17-14-11-8-5-2/h20,23,49H,4-19,21-22,24-48H2,1-3H3
InChI_3D1S/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-31-33-36-39-42-45-51(54)57-48-49(58-52(55)46-43-40-37-34-29-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-30-27-23-20-17-14-11-8-5-2/h20,23,49H,4-19,21-22,24-48H2,1-3H3/b23-20-/t49-/m1/s1
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DuplicatesChEBI178186
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178186.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178186.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178186.sdf