CompChem-Database: details for selected entry

ChEBI184822 (99513)

FormulaC63H94O6
MW947.43
InChIKeyZRDRHDJRDRJEEM-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms163
Number_Heavy_Atoms69
Number_Rings0
Number_Bonds162
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
XLogP16.02
logP17.9737
PSA78.9
MR302.174
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-220.91227
PM7_Total_Energy_ev-10776.3084
PM7_Electronic_Energy_ev-172233.46017
PM7_Dipole_Debye3.16872
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.446
PM7_LUMO_Energy_ev0.754
PM7_COSMO_Area_square_ang852.4
PM7_COSMO_Volue_cubic_ang1451.73
PM7_Electron_Affinity_ev-0.754
PM7_Ionization_Energy_ev9.446
PM7_Energy_Gap_ev10.2
PM7_Global_Hardness_ev5.1
PM7_Global_Softness_ev0.19607843137254902
PM7_Chemical_Potential_ev-4.346
PM7_Electronigativity_ev4.346
PM7_Back_Donation_Energy_ev-1.275
PM7_Electrophilicity_ev1.851736862745098
OPENEYE_Name[(2~{R})-2,3-bis[[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy]propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILESC(=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CC=CCC=CCC
Canonical_SMILESCC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C63H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-30,34-39,43-48,60H,4-6,8,11,13-15,22-24,31-33,40-42,49-59H2,1-3H3
InChI_3D1S/C63H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16-21,25-30,34-39,43-48,60H,4-6,8,11,13-15,22-24,31-33,40-42,49-59H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-/t60-/m0/s1
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DuplicatesChEBI184822
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184822.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184822.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184822.sdf