CompChem-Database: details for selected entry

ChEBI184583 (99283)

FormulaC65H122O5
MW983.68
InChIKeyQLDOKOJAJPBHHY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms192
Number_Heavy_Atoms70
Number_Rings0
Number_Bonds191
Rotat_Bonds61
Unbranched_Chain23
Chiral_Centers1
ONatoms5
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors5
Lipinski_Violations2
XLogP30
XLogP25.19
logP21.6913
PSA61.83
MR316.802
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-467.21461
PM7_Total_Energy_ev-11112.80921
PM7_Electronic_Energy_ev-187859.90298
PM7_Dipole_Debye2.07964
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.516
PM7_LUMO_Energy_ev0.992
PM7_COSMO_Area_square_ang936.11
PM7_COSMO_Volue_cubic_ang1578.95
PM7_Electron_Affinity_ev-0.992
PM7_Ionization_Energy_ev9.516
PM7_Energy_Gap_ev10.508
PM7_Global_Hardness_ev5.254
PM7_Global_Softness_ev0.1903311762466692
PM7_Chemical_Potential_ev-4.262
PM7_Electronigativity_ev4.262
PM7_Back_Donation_Energy_ev-1.3135
PM7_Electrophilicity_ev1.728649029311001
OPENEYE_Name[(1~{R})-1-[[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxymethyl]-2-octadecoxy-ethyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCCCCCCC/C=CC/C=CCCCCC
InChI1/C65H122O5/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-36-38-41-44-47-50-53-56-59-65(67)70-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-69-64(66)58-55-52-49-46-43-40-37-35-29-26-23-20-17-14-11-8-5-2/h17,20,25-26,28-29,63H,4-16,18-19,21-24,27,30-62H2,1-3H3
InChI_3D1S/C65H122O5/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-36-38-41-44-47-50-53-56-59-65(67)70-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-69-64(66)58-55-52-49-46-43-40-37-35-29-26-23-20-17-14-11-8-5-2/h17,20,25-26,28-29,63H,4-16,18-19,21-24,27,30-62H2,1-3H3/b20-17-,28-25-,29-26-/t63-/m1/s1
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DuplicatesChEBI184583
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184583.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184583.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184583.sdf