CompChem-Database: details for selected entry

ChEBI187848 (102246)

FormulaC61H116O6
MW945.58
InChIKeyOWZMHFAFGQCCNI-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms183
Number_Heavy_Atoms67
Number_Rings0
Number_Bonds182
Rotat_Bonds59
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP24.35
logP20.1055
PSA78.9
MR298.722
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-528.77166
PM7_Total_Energy_ev-10837.34098
PM7_Electronic_Energy_ev-154721.99319
PM7_Dipole_Debye3.07397
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.614
PM7_LUMO_Energy_ev0.854
PM7_COSMO_Area_square_ang1034.72
PM7_COSMO_Volue_cubic_ang1445.55
PM7_Electron_Affinity_ev-0.854
PM7_Ionization_Energy_ev9.614
PM7_Energy_Gap_ev10.468
PM7_Global_Hardness_ev5.234
PM7_Global_Softness_ev0.19105846388995032
PM7_Chemical_Potential_ev-4.38
PM7_Electronigativity_ev4.38
PM7_Back_Donation_Energy_ev-1.3085
PM7_Electrophilicity_ev1.8326709973251816
OPENEYE_Name[(2~{S})-2-icosanoyloxy-3-[(~{Z})-octadec-9-enoyl]oxy-propyl] icosanoate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=CCCCCCCCC
InChI1/C61H116O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h27,32,58H,4-26,28-31,33-57H2,1-3H3
InChI_3D1S/C61H116O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h27,32,58H,4-26,28-31,33-57H2,1-3H3/b32-27-/t58-/m1/s1
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DuplicatesChEBI187848
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187848.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187848.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187848.sdf