CompChem-Database: details for selected entry

ChEBI186466 (100994)

FormulaC60H100O6
MW917.45
InChIKeyVASRPUNGSJPUPC-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms66
Number_Rings0
Number_Bonds165
Rotat_Bonds51
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP18.47
logP18.1474
PSA78.9
MR290.597
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-357.73579
PM7_Total_Energy_ev-10492.91565
PM7_Electronic_Energy_ev-168731.51677
PM7_Dipole_Debye3.2483
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.398
PM7_LUMO_Energy_ev0.871
PM7_COSMO_Area_square_ang824.72
PM7_COSMO_Volue_cubic_ang1446.89
PM7_Electron_Affinity_ev-0.871
PM7_Ionization_Energy_ev9.398
PM7_Energy_Gap_ev10.269
PM7_Global_Hardness_ev5.1345
PM7_Global_Softness_ev0.19476093095724997
PM7_Chemical_Potential_ev-4.2635
PM7_Electronigativity_ev4.2635
PM7_Back_Donation_Energy_ev-1.283625
PM7_Electrophilicity_ev1.7701268137111696
OPENEYE_Name[(2~{S})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(~{Z})-pentadec-9-enoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C60H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h8,11,16-21,25-28,34,36,42,45,57H,4-7,9-10,12-15,22-24,29-33,35,37-41,43-44,46-56H2,1-3H3
InChI_3D1S/C60H100O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h8,11,16-21,25-28,34,36,42,45,57H,4-7,9-10,12-15,22-24,29-33,35,37-41,43-44,46-56H2,1-3H3/b11-8-,19-16-,20-17-,21-18-,27-25-,28-26-,36-34-,45-42-/t57-/m1/s1
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DuplicatesChEBI186466
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186466.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186466.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186466.sdf