CompChem-Database: details for selected entry

ChEBI187844 (102244)

FormulaC56H80O8
MW881.24
InChIKeyXFXPCESVAAXAPH-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms64
Number_Rings2
Number_Bonds145
Rotat_Bonds41
Unbranched_Chain17
Chiral_Centers5
ONatoms8
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors5
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP16.74
logP12.6978
PSA103.96
MR263.855
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-154.69
PM7_Total_Energy_ev-10315.04749
PM7_Electronic_Energy_ev-142344.7655
PM7_Dipole_Debye6.0956
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.038
PM7_LUMO_Energy_ev0.111
PM7_COSMO_Area_square_ang884.42
PM7_COSMO_Volue_cubic_ang1305.34
PM7_Electron_Affinity_ev-0.111
PM7_Ionization_Energy_ev9.038
PM7_Energy_Gap_ev9.149
PM7_Global_Hardness_ev4.5745
PM7_Global_Softness_ev0.21860312602470217
PM7_Chemical_Potential_ev-4.4635
PM7_Electronigativity_ev4.4635
PM7_Back_Donation_Energy_ev-1.143625
PM7_Electrophilicity_ev2.177596704557875
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] octadecanoate
SMILESC(#CC1C(O1)CCCC=CC=CCC)C#CCCC(=O)OCC(OC(=O)CCC#CC#CC2C(O2)CCCC=CC=CCC)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=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/C56H80O8/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,4-7,10,13,16-23,26-29,34-35,38-42,45-48H2,1-3H3
InChI_3D1S/C56H80O8/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,4-7,10,13,16-23,26-29,34-35,38-42,45-48H2,1-3H3/b11-8-,12-9-,24-14-,25-15-/t49-,50-,51-,52-,56-/m1/s1
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DuplicatesChEBI187844
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187844.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187844.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187844.sdf