CompChem-Database: details for selected entry

ChEBI185119 (99781)

FormulaC64H124O6
MW989.68
InChIKeyNEMSKTPWJZDFPS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms194
Number_Heavy_Atoms70
Number_Rings0
Number_Bonds193
Rotat_Bonds61
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP26.42
logP21.2116
PSA78.9
MR313.617
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-568.04569
PM7_Total_Energy_ev-11314.94982
PM7_Electronic_Energy_ev-171120.42685
PM7_Dipole_Debye4.09682
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.68
PM7_LUMO_Energy_ev0.851
PM7_COSMO_Area_square_ang1099.77
PM7_COSMO_Volue_cubic_ang1514.39
PM7_Electron_Affinity_ev-0.851
PM7_Ionization_Energy_ev10.68
PM7_Energy_Gap_ev11.531
PM7_Global_Hardness_ev5.7655
PM7_Global_Softness_ev0.17344549475327378
PM7_Chemical_Potential_ev-4.9145
PM7_Electronigativity_ev4.9145
PM7_Back_Donation_Energy_ev-1.441375
PM7_Electrophilicity_ev2.0945547003729077
OPENEYE_Name[(2~{S})-2-(20-methylhenicosanoyloxy)-3-(15-methylhexadecanoyloxy)propyl] docosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCC(C)C
InChI1/C64H124O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29-34-39-44-49-54-62(65)68-57-61(58-69-63(66)55-50-45-40-35-31-26-28-33-38-43-48-53-60(4)5)70-64(67)56-51-46-41-36-30-25-22-19-18-20-23-27-32-37-42-47-52-59(2)3/h59-61H,6-58H2,1-5H3
InChI_3D1S/C64H124O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29-34-39-44-49-54-62(65)68-57-61(58-69-63(66)55-50-45-40-35-31-26-28-33-38-43-48-53-60(4)5)70-64(67)56-51-46-41-36-30-25-22-19-18-20-23-27-32-37-42-47-52-59(2)3/h59-61H,6-58H2,1-5H3/t61-/m0/s1
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DuplicatesChEBI185119
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185119.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185119.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185119.sdf