CompChem-Database: details for selected entry

ChEBI186531 (101052)

FormulaC60H96O6
MW913.41
InChIKeyXMRPQBGZNJPVKF-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms162
Number_Heavy_Atoms66
Number_Rings0
Number_Bonds161
Rotat_Bonds49
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP17.16
logP17.6994
PSA78.9
MR289.649
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-307.62643
PM7_Total_Energy_ev-10437.48208
PM7_Electronic_Energy_ev-165893.1929
PM7_Dipole_Debye3.40705
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.409
PM7_LUMO_Energy_ev0.936
PM7_COSMO_Area_square_ang830.05
PM7_COSMO_Volue_cubic_ang1295.17
PM7_Electron_Affinity_ev-0.936
PM7_Ionization_Energy_ev9.409
PM7_Energy_Gap_ev10.345
PM7_Global_Hardness_ev5.1725
PM7_Global_Softness_ev0.1933301111648139
PM7_Chemical_Potential_ev-4.2365
PM7_Electronigativity_ev4.2365
PM7_Back_Donation_Energy_ev-1.293125
PM7_Electrophilicity_ev1.7349378685355243
OPENEYE_Name[(2~{R})-3-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCCCC/C=CC/C=CCCCC
InChI1/C60H96O6/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/h15-20,24-29,32-33,35-36,41-42,44-45,57H,4-14,21-23,30-31,34,37-40,43,46-56H2,1-3H3
InChI_3D1S/C60H96O6/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/h15-20,24-29,32-33,35-36,41-42,44-45,57H,4-14,21-23,30-31,34,37-40,43,46-56H2,1-3H3/b18-15-,19-16-,20-17-,27-24-,28-25-,29-26-,35-32-,36-33-,44-41-,45-42-/t57-/m1/s1
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DuplicatesChEBI186531
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186531.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186531.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186531.sdf