CompChem-Database: details for selected entry

CHEMBL5196949_s0 (2539796)

FormulaC63H124O16P2
MW1199.61
InChIKeyRXMQOFKWNSIKJB-ZXPJHEIBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms205
Number_Heavy_Atoms81
Number_Rings0
Number_Bonds204
Rotat_Bonds72
Unbranched_Chain17
Chiral_Centers3
ONatoms16
HB_Donor4
HB_Acceptor9
OpenEye_HB_Donors4
OpenEye_HB_Acceptors7
Lipinski_HB_Donors4
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP21.16
logP17.7581
PSA250.5
MR335.124
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1092.65636
PM7_Total_Energy_ev-14501.01382
PM7_Electronic_Energy_ev-210901.37377
PM7_Dipole_Debye2.21236
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.992
PM7_LUMO_Energy_ev-0.778
PM7_COSMO_Area_square_ang1197.9
PM7_COSMO_Volue_cubic_ang1670.41
PM7_Electron_Affinity_ev0.778
PM7_Ionization_Energy_ev9.992
PM7_Energy_Gap_ev9.214
PM7_Global_Hardness_ev4.607
PM7_Global_Softness_ev0.21706099413935315
PM7_Chemical_Potential_ev-5.385
PM7_Electronigativity_ev5.385
PM7_Back_Donation_Energy_ev-1.15175
PM7_Electrophilicity_ev3.147191773388322
OPENEYE_Name[(2~{R})-3-[[(2~{R})-3-[[(2~{R})-2,3-di(octadecanoyloxy)propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propyl] octadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](CO[P@](=O)(OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)O)O)O)O)COC(=O)CCCCCCCCCCCCCCCCC
InChI1/C63H124O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h58-60,64-65H,4-57H2,1-3H3,(H,69,70)(H,71,72)/f/h69,71H
InChI_3D1S/C63H124O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h58-60,64-65H,4-57H2,1-3H3,(H,69,70)(H,71,72)/t58-,59-,60-/m1/s1
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DuplicatesCHEMBL5196949_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196949_s0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196949_s0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196949_s0.sdf