CompChem-Database: details for selected entry

ChEBI190690_s0 (104607)

FormulaC53H97NO18P
MW1067.32
InChIKeyUSJMLBSSFFVDQB-KNHUXZQKNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms171
Number_Heavy_Atoms73
Number_Rings2
Number_Bonds172
Rotat_Bonds54
Unbranched_Chain17
Chiral_Centers12
ONatoms19
HB_Donor9
HB_Acceptor12
OpenEye_HB_Donors8
OpenEye_HB_Acceptors14
Lipinski_HB_Donors8
Lipinski_HB_Acceptors19
Lipinski_Violations4
XLogP30
XLogP8.29
logP7.4196
PSA307.34
MR280.053
ABS0.11
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1068.05056
PM7_Total_Energy_ev-13506.43786
PM7_Electronic_Energy_ev-198026.95586
PM7_Dipole_Debye22.79129
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.642
PM7_LUMO_Energy_ev2.548
PM7_COSMO_Area_square_ang971.54
PM7_COSMO_Volue_cubic_ang1410.29
PM7_Electron_Affinity_ev-2.548
PM7_Ionization_Energy_ev6.642
PM7_Energy_Gap_ev9.19
PM7_Global_Hardness_ev4.595
PM7_Global_Softness_ev0.2176278563656148
PM7_Chemical_Potential_ev-2.047
PM7_Electronigativity_ev2.047
PM7_Back_Donation_Energy_ev-1.14875
PM7_Electrophilicity_ev0.4559531011969532
OPENEYE_Name[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4,5,6-tetrahydroxy-cyclohexyl] [(2~{S})-3-octadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)O)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CCCCCCCCC)CO[P@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O
InChI1/C53H98NO18P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(57)67-37-40(69-43(58)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)38-68-73(65,66)72-52-50(64)48(62)47(61)49(63)51(52)71-53-44(54-39(3)56)46(60)45(59)41(36-55)70-53/h19,21,40-41,44-53,55,59-64H,4-18,20,22-38H2,1-3H3,(H,54,56)(H,65,66)/p-1/fC53H97NO18P/h54H/q-1
InChI_3D1S/C53H98NO18P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(57)67-37-40(69-43(58)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)38-68-73(65,66)72-52-50(64)48(62)47(61)49(63)51(52)71-53-44(54-39(3)56)46(60)45(59)41(36-55)70-53/h19,21,40-41,44-53,55,59-64H,4-18,20,22-38H2,1-3H3,(H,54,56)(H,65,66)/b21-19-/t40-,41+,44+,45+,46+,47+,48+,49-,50-,51+,52+,53+/m0/s1
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DuplicatesChEBI190690_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190690_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190690_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190690_s0.sdf