CompChem-Database: details for selected entry

ChEBI185366 (100000)

FormulaC59H94O6
MW899.39
InChIKeyHPNGHACKQXCJSU-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms159
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds158
Rotat_Bonds48
Unbranched_Chain19
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP16.66
logP17.3093
PSA78.9
MR284.842
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-303.20982
PM7_Total_Energy_ev-10287.5654
PM7_Electronic_Energy_ev-162644.49318
PM7_Dipole_Debye3.24862
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.285
PM7_LUMO_Energy_ev0.75
PM7_COSMO_Area_square_ang795.37
PM7_COSMO_Volue_cubic_ang1343.64
PM7_Electron_Affinity_ev-0.75
PM7_Ionization_Energy_ev9.285
PM7_Energy_Gap_ev10.035
PM7_Global_Hardness_ev5.0175
PM7_Global_Softness_ev0.19930244145490783
PM7_Chemical_Potential_ev-4.2675
PM7_Electronigativity_ev4.2675
PM7_Back_Donation_Energy_ev-1.254375
PM7_Electrophilicity_ev1.814803811659193
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},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C59H94O6/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/h7-8,10-11,16-17,19-20,25-28,30-32,35-36,39,41,44,56H,4-6,9,12-15,18,21-24,29,33-34,37-38,40,42-43,45-55H2,1-3H3
InChI_3D1S/C59H94O6/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/h7-8,10-11,16-17,19-20,25-28,30-32,35-36,39,41,44,56H,4-6,9,12-15,18,21-24,29,33-34,37-38,40,42-43,45-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,30-26-,31-27-,35-32-,39-36-,44-41-/t56-/m1/s1
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DuplicatesChEBI185366
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185366.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185366.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185366.sdf