CompChem-Database: details for selected entry

ChEBI190465_s0 (104469)

FormulaC63H122O6
MW975.65
InChIKeyQTORYHKBWLFXAA-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms191
Number_Heavy_Atoms69
Number_Rings0
Number_Bonds190
Rotat_Bonds59
Unbranched_Chain20
Chiral_Centers3
ONatoms6
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations2
XLogP30
XLogP25.68
logP20.6774
PSA78.9
MR308.81
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-561.08267
PM7_Total_Energy_ev-11164.90458
PM7_Electronic_Energy_ev-166368.2123
PM7_Dipole_Debye2.64646
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.642
PM7_LUMO_Energy_ev0.867
PM7_COSMO_Area_square_ang1087.44
PM7_COSMO_Volue_cubic_ang1500.46
PM7_Electron_Affinity_ev-0.867
PM7_Ionization_Energy_ev10.642
PM7_Energy_Gap_ev11.509
PM7_Global_Hardness_ev5.7545
PM7_Global_Softness_ev0.17377704405248068
PM7_Chemical_Potential_ev-4.8875
PM7_Electronigativity_ev4.8875
PM7_Back_Donation_Energy_ev-1.438625
PM7_Electrophilicity_ev2.0755631462333826
OPENEYE_Name[(2~{S})-2-(16-methylheptadecanoyloxy)-3-[(14~{R})-14-methylhexadecanoyl]oxy-propyl] (22~{R})-22-methyltetracosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCC(C)CC)OCC(COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC(C)C
Canonical_SMILESCC[C@H](CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC[C@@H](CC)C)C
InChI1/C63H122O6/c1-7-58(5)50-44-38-32-26-20-15-13-11-9-10-12-14-16-21-28-34-40-46-52-61(64)67-55-60(56-68-62(65)53-47-41-35-29-24-23-27-33-39-45-51-59(6)8-2)69-63(66)54-48-42-36-30-22-18-17-19-25-31-37-43-49-57(3)4/h57-60H,7-56H2,1-6H3
InChI_3D1S/C63H122O6/c1-7-58(5)50-44-38-32-26-20-15-13-11-9-10-12-14-16-21-28-34-40-46-52-61(64)67-55-60(56-68-62(65)53-47-41-35-29-24-23-27-33-39-45-51-59(6)8-2)69-63(66)54-48-42-36-30-22-18-17-19-25-31-37-43-49-57(3)4/h57-60H,7-56H2,1-6H3/t58-,59-,60+/m1/s1
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DuplicatesChEBI190465_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190465_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190465_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190465_s0.sdf