CompChem-Database: details for selected entry

ChEBI185461 (100091)

FormulaC59H98O6
MW903.42
InChIKeyQSCWIDULYCAAKD-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms163
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds162
Rotat_Bonds50
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP17.97
logP17.7573
PSA78.9
MR285.79
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-353.14158
PM7_Total_Energy_ev-10342.93547
PM7_Electronic_Energy_ev-168195.93187
PM7_Dipole_Debye3.36211
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.243
PM7_LUMO_Energy_ev0.82
PM7_COSMO_Area_square_ang797.23
PM7_COSMO_Volue_cubic_ang1389.64
PM7_Electron_Affinity_ev-0.82
PM7_Ionization_Energy_ev9.243
PM7_Energy_Gap_ev10.063
PM7_Global_Hardness_ev5.0315
PM7_Global_Softness_ev0.19874788830368678
PM7_Chemical_Potential_ev-4.2115
PM7_Electronigativity_ev4.2115
PM7_Back_Donation_Energy_ev-1.257875
PM7_Electrophilicity_ev1.7625690400476994
OPENEYE_Name[(1~{S})-1-[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCC/C=CC/C=CC/C=CCCCCCCCC)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8,11,17,20,25-28,30-32,35-36,39,41,44,56H,4-7,9-10,12-16,18-19,21-24,29,33-34,37-38,40,42-43,45-55H2,1-3H3
InChI_3D1S/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8,11,17,20,25-28,30-32,35-36,39,41,44,56H,4-7,9-10,12-16,18-19,21-24,29,33-34,37-38,40,42-43,45-55H2,1-3H3/b11-8-,20-17-,28-25-,30-26-,31-27-,35-32-,39-36-,44-41-/t56-/m1/s1
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DuplicatesChEBI185461
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185461.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185461.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185461.sdf