CompChem-Database: details for selected entry

ChEBI190492 (104475)

FormulaC58H109N3O17
MW1120.51
InChIKeyJEYGJSNSFIDAPD-UXZVCMQQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms187
Number_Heavy_Atoms78
Number_Rings3
Number_Bonds189
Rotat_Bonds55
Unbranched_Chain23
Chiral_Centers16
ONatoms20
HB_Donor11
HB_Acceptor11
OpenEye_HB_Donors11
OpenEye_HB_Acceptors17
Lipinski_HB_Donors11
Lipinski_HB_Acceptors20
Lipinski_Violations4
XLogP30
XLogP8.67
logP6.5293
PSA304.52
MR299.388
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-905.50822
PM7_Total_Energy_ev-14178.73069
PM7_Electronic_Energy_ev-217210.65928
PM7_Dipole_Debye10.7144
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.08
PM7_LUMO_Energy_ev0.079
PM7_COSMO_Area_square_ang1086.05
PM7_COSMO_Volue_cubic_ang1501.16
PM7_Electron_Affinity_ev-0.079
PM7_Ionization_Energy_ev9.08
PM7_Energy_Gap_ev9.159
PM7_Global_Hardness_ev4.5795
PM7_Global_Softness_ev0.21836445026749646
PM7_Chemical_Potential_ev-4.5005
PM7_Electronigativity_ev4.5005
PM7_Back_Donation_Energy_ev-1.144875
PM7_Electrophilicity_ev2.2114314062670597
OPENEYE_Name~{N}-[(1~{S})-1-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]undecyl]tetracosanamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2CO)OCC(CCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)NC(=O)C)O)CO)OC3C(C(C(C(O3)CO)O)O)O)O
Canonical_SMILESCCCCCCCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI1/C58H109N3O17/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-46(67)61-42(34-32-30-28-14-12-10-8-6-2)39-73-56-47(59-40(3)65)50(69)54(44(37-63)75-56)77-57-48(60-41(4)66)51(70)55(45(38-64)76-57)78-58-53(72)52(71)49(68)43(36-62)74-58/h42-45,47-58,62-64,68-72H,5-39H2,1-4H3,(H,59,65)(H,60,66)(H,61,67)/f/h59-61H
InChI_3D1S/C58H109N3O17/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-46(67)61-42(34-32-30-28-14-12-10-8-6-2)39-73-56-47(59-40(3)65)50(69)54(44(37-63)75-56)77-57-48(60-41(4)66)51(70)55(45(38-64)76-57)78-58-53(72)52(71)49(68)43(36-62)74-58/h42-45,47-58,62-64,68-72H,5-39H2,1-4H3,(H,59,65)(H,60,66)(H,61,67)/t42-,43+,44+,45+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57-,58-/m0/s1
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DuplicatesChEBI190492
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190492.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190492.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190492.sdf