CompChem-Database: details for selected entry

ChEBI186403 (100939)

FormulaC60H112O6
MW929.54
InChIKeyQTYXABPXFRLRDY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms178
Number_Heavy_Atoms66
Number_Rings0
Number_Bonds177
Rotat_Bonds57
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP23.2
logP19.4914
PSA78.9
MR293.441
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-492.95341
PM7_Total_Energy_ev-10659.69023
PM7_Electronic_Energy_ev-137742.09522
PM7_Dipole_Debye3.29789
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.63
PM7_LUMO_Energy_ev0.873
PM7_COSMO_Area_square_ang1087.37
PM7_COSMO_Volue_cubic_ang1412.06
PM7_Electron_Affinity_ev-0.873
PM7_Ionization_Energy_ev9.63
PM7_Energy_Gap_ev10.503
PM7_Global_Hardness_ev5.2515
PM7_Global_Softness_ev0.19042178425211845
PM7_Chemical_Potential_ev-4.3785
PM7_Electronigativity_ev4.3785
PM7_Back_Donation_Energy_ev-1.312875
PM7_Electrophilicity_ev1.8253129820051415
OPENEYE_Name[(2~{S})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-icosanoyloxy-propyl] icosanoate
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI1/C60H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h15,18,24,27,57H,4-14,16-17,19-23,25-26,28-56H2,1-3H3
InChI_3D1S/C60H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h15,18,24,27,57H,4-14,16-17,19-23,25-26,28-56H2,1-3H3/b18-15-,27-24-/t57-/m1/s1
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DuplicatesChEBI186403
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186403.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186403.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186403.sdf