CompChem-Database: details for selected entry

DB03429_s0 (3711)

FormulaC81H158O17P2
MW1466.08
InChIKeyXVTUQDWPJJBEHJ-GCOFYXTNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms258
Number_Heavy_Atoms100
Number_Rings0
Number_Bonds257
Rotat_Bonds89
Unbranched_Chain17
Chiral_Centers2
ONatoms17
HB_Donor3
HB_Acceptor9
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP29.63
logP24.5705
PSA256.57
MR421.773
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1216.8411
PM7_Total_Energy_ev-17468.39235
PM7_Electronic_Energy_ev-290194.55274
PM7_Dipole_Debye7.21999
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.912
PM7_LUMO_Energy_ev-0.926
PM7_COSMO_Area_square_ang1506.46
PM7_COSMO_Volue_cubic_ang2137.46
PM7_Electron_Affinity_ev0.926
PM7_Ionization_Energy_ev9.912
PM7_Energy_Gap_ev8.986
PM7_Global_Hardness_ev4.493
PM7_Global_Softness_ev0.22256843979523702
PM7_Chemical_Potential_ev-5.419
PM7_Electronigativity_ev5.419
PM7_Back_Donation_Energy_ev-1.12325
PM7_Electrophilicity_ev3.2679235477409305
OPENEYE_Name[(2~{R})-3-[[3-[[(2~{R})-2,3-di(octadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-octadecanoyloxy-propyl] octadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OC[C@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)O)O)O)COC(=O)CCCCCCCCCCCCCCCCC
InChI1/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/f/h87,89H
InChI_3D1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t76-,77-/m1/s1
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DuplicatesDB03429_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03429_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03429_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03429_s0.sdf