CompChem-Database: details for selected entry

ChEBI187529 (101945)

FormulaC56H72O8
MW873.18
InChIKeyBVQNUGBQIPCAQY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms64
Number_Rings2
Number_Bonds137
Rotat_Bonds37
Unbranched_Chain17
Chiral_Centers5
ONatoms8
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors5
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP15.26
logP11.1442
PSA103.96
MR260.179
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-29.40418
PM7_Total_Energy_ev-10203.86393
PM7_Electronic_Energy_ev-142948.11911
PM7_Dipole_Debye6.25669
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.824
PM7_LUMO_Energy_ev0.055
PM7_COSMO_Area_square_ang822.86
PM7_COSMO_Volue_cubic_ang1226.88
PM7_Electron_Affinity_ev-0.055
PM7_Ionization_Energy_ev8.824
PM7_Energy_Gap_ev8.879
PM7_Global_Hardness_ev4.4395
PM7_Global_Softness_ev0.22525059128280212
PM7_Chemical_Potential_ev-4.3845
PM7_Electronigativity_ev4.3845
PM7_Back_Donation_Energy_ev-1.109875
PM7_Electrophilicity_ev2.1650906915193153
OPENEYE_Name[(1~{R})-1,2-bis[7-[(2~{R},3~{R})-3-[(4~{Z},6~{Z})-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoyloxy]ethyl] octadeca-9,12-diynoate
SMILESC(#CC1C(O1)CCCC=CC=CCC)C#CCCC(=O)OCC(OC(=O)CCC#CC#CC2C(O2)CCCC=CC=CCC)OC(=O)CCCCCCCC#CCC#CCCCCC
Canonical_SMILESCCCCCC#CCC#CCCCCCCCC(=O)O[C@H](OC(=O)CCC#CC#C[C@H]1O[C@@H]1CCC/C=CC=C/CC)COC(=O)CCC#CC#C[C@H]1O[C@@H]1CCC/C=CC=CCC
InChI1/C56H72O8/c1-4-7-10-13-16-17-18-19-20-21-22-23-26-29-39-46-54(58)63-56(64-55(59)47-40-33-31-37-44-52-50(62-52)42-35-28-25-15-12-9-6-3)48-60-53(57)45-38-32-30-36-43-51-49(61-51)41-34-27-24-14-11-8-5-2/h8-9,11-12,14-15,24-25,49-52,56H,4-7,10,13,18,21-23,26-29,34-35,38-42,45-48H2,1-3H3
InChI_3D1S/C56H72O8/c1-4-7-10-13-16-17-18-19-20-21-22-23-26-29-39-46-54(58)63-56(64-55(59)47-40-33-31-37-44-52-50(62-52)42-35-28-25-15-12-9-6-3)48-60-53(57)45-38-32-30-36-43-51-49(61-51)41-34-27-24-14-11-8-5-2/h8-9,11-12,14-15,24-25,49-52,56H,4-7,10,13,18,21-23,26-29,34-35,38-42,45-48H2,1-3H3/b11-8-,12-9-,24-14-,25-15-/t49-,50-,51-,52-,56-/m1/s1
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DuplicatesChEBI187529
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187529.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187529.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187529.sdf