CompChem-Database: details for selected entry

ChEBI186534 (101056)

FormulaC66H110O6
MW999.59
InChIKeyOKYBUULPDPMFRM-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms182
Number_Heavy_Atoms72
Number_Rings0
Number_Bonds181
Rotat_Bonds56
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP20.78
logP20.264
PSA78.9
MR318.965
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-362.90218
PM7_Total_Energy_ev-11364.9594
PM7_Electronic_Energy_ev-191360.47316
PM7_Dipole_Debye4.18047
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.287
PM7_LUMO_Energy_ev0.762
PM7_COSMO_Area_square_ang928.37
PM7_COSMO_Volue_cubic_ang1559.09
PM7_Electron_Affinity_ev-0.762
PM7_Ionization_Energy_ev9.287
PM7_Energy_Gap_ev10.049
PM7_Global_Hardness_ev5.0245
PM7_Global_Softness_ev0.19902477858493384
PM7_Chemical_Potential_ev-4.2625
PM7_Electronigativity_ev4.2625
PM7_Back_Donation_Energy_ev-1.256125
PM7_Electrophilicity_ev1.8080312717683351
OPENEYE_Name[(1~{R})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxymethyl]-2-[(~{Z})-nonadec-9-enoyl]oxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C66H110O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-30,33,35,37,41,44,50,53,63H,4-6,8-9,11-15,18,21-24,27,31-32,34,36,38-40,42-43,45-49,51-52,54-62H2,1-3H3
InChI_3D1S/C66H110O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-30,33,35,37,41,44,50,53,63H,4-6,8-9,11-15,18,21-24,27,31-32,34,36,38-40,42-43,45-49,51-52,54-62H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,35-33-,37-30-,44-41-,53-50-/t63-/m1/s1
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DuplicatesChEBI186534
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186534.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186534.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186534.sdf