CompChem-Database: details for selected entry

ChEBI187819 (102217)

FormulaC56H70O8
MW871.16
InChIKeySRPPDSSBMQWOAS-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms64
Number_Rings2
Number_Bonds135
Rotat_Bonds36
Unbranched_Chain17
Chiral_Centers5
ONatoms8
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors5
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP15.42
logP10.9202
PSA103.96
MR259.705
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-5.39158
PM7_Total_Energy_ev-10176.33229
PM7_Electronic_Energy_ev-134181.53137
PM7_Dipole_Debye4.17429
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.994
PM7_LUMO_Energy_ev0.146
PM7_COSMO_Area_square_ang852.93
PM7_COSMO_Volue_cubic_ang1268.22
PM7_Electron_Affinity_ev-0.146
PM7_Ionization_Energy_ev8.994
PM7_Energy_Gap_ev9.14
PM7_Global_Hardness_ev4.57
PM7_Global_Softness_ev0.2188183807439825
PM7_Chemical_Potential_ev-4.424
PM7_Electronigativity_ev4.424
PM7_Back_Donation_Energy_ev-1.1425
PM7_Electrophilicity_ev2.1413321663019693
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] (~{E})-octadec-13-en-9,11-diynoate
SMILESC(#CC=CCCCC)C#CCCCCCCCC(=O)OC(COC(=O)CCC#CC#CC1C(O1)CCCC=CC=CCC)OC(=O)CCC#CC#CC2C(O2)CCCC=CC=CCC
Canonical_SMILESCCCC/C=C/C#CC#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=C/CC
InChI1/C56H70O8/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/h8-9,11-16,24-25,49-52,56H,4-7,10,21-23,26-29,34-35,38-42,45-48H2,1-3H3
InChI_3D1S/C56H70O8/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/h8-9,11-16,24-25,49-52,56H,4-7,10,21-23,26-29,34-35,38-42,45-48H2,1-3H3/b11-8-,12-9-,16-13+,24-14-,25-15-/t49-,50-,51-,52-,56-/m1/s1
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DuplicatesChEBI187819
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187819.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187819.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187819.sdf