CompChem-Database: details for selected entry

ChEBI186171 (100722)

FormulaC57H90O6
MW871.33
InChIKeyGVXPBDMISUWDBB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms153
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds152
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP15.68
logP16.5291
PSA78.9
MR275.228
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-287.88821
PM7_Total_Energy_ev-9987.63348
PM7_Electronic_Energy_ev-152657.59446
PM7_Dipole_Debye5.55552
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.196
PM7_LUMO_Energy_ev0.776
PM7_COSMO_Area_square_ang829.57
PM7_COSMO_Volue_cubic_ang1353.97
PM7_Electron_Affinity_ev-0.776
PM7_Ionization_Energy_ev9.196
PM7_Energy_Gap_ev9.972
PM7_Global_Hardness_ev4.986
PM7_Global_Softness_ev0.20056157240272765
PM7_Chemical_Potential_ev-4.21
PM7_Electronigativity_ev4.21
PM7_Back_Donation_Energy_ev-1.2465
PM7_Electrophilicity_ev1.7773866827115925
OPENEYE_Name[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoate
SMILESC(=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC)CC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C57H90O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-26,28-30,32,35-36,39,54H,4-6,9,12-14,21-23,27,31,33-34,37-38,40-53H2,1-3H3
InChI_3D1S/C57H90O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-26,28-30,32,35-36,39,54H,4-6,9,12-14,21-23,27,31,33-34,37-38,40-53H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,29-28-,30-25-,35-32-,39-36-/t54-/m1/s1
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DuplicatesChEBI186171
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186171.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186171.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186171.sdf