CompChem-Database: details for selected entry

ChEBI184994 (99679)

FormulaC62H100O6
MW941.47
InChIKeyVNOQXPJFBDCZDY-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms168
Number_Heavy_Atoms68
Number_Rings0
Number_Bonds167
Rotat_Bonds51
Unbranched_Chain21
Chiral_Centers1
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP18.55
logP18.4796
PSA78.9
MR299.263
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-320.09481
PM7_Total_Energy_ev-10737.35963
PM7_Electronic_Energy_ev-173162.52222
PM7_Dipole_Debye3.27739
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.519
PM7_LUMO_Energy_ev0.764
PM7_COSMO_Area_square_ang833.19
PM7_COSMO_Volue_cubic_ang1449.55
PM7_Electron_Affinity_ev-0.764
PM7_Ionization_Energy_ev9.519
PM7_Energy_Gap_ev10.283
PM7_Global_Hardness_ev5.1415
PM7_Global_Softness_ev0.19449576971700866
PM7_Chemical_Potential_ev-4.3775
PM7_Electronigativity_ev4.3775
PM7_Back_Donation_Energy_ev-1.285375
PM7_Electrophilicity_ev1.8635132014003695
OPENEYE_Name[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-2-pentadecanoyloxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILESC(=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C62H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,31-34,37-38,40-41,46,49,59H,4-6,8-9,11-15,18,21-24,29-30,35-36,39,42-45,47-48,50-58H2,1-3H3
InChI_3D1S/C62H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,31-34,37-38,40-41,46,49,59H,4-6,8-9,11-15,18,21-24,29-30,35-36,39,42-45,47-48,50-58H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,40-37-,41-38-,49-46-/t59-/m1/s1
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DuplicatesChEBI184994
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184994.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184994.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184994.sdf