CompChem-Database: details for selected entry

ChEBI192488 (106072)

FormulaC59H99N3O44
MW1554.42
InChIKeyWUSJOZOKUGDSCD-RTJZTQAWNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms205
Number_Heavy_Atoms106
Number_Rings9
Number_Bonds213
Rotat_Bonds53
Unbranched_Chain2
Chiral_Centers44
ONatoms47
HB_Donor27
HB_Acceptor27
OpenEye_HB_Donors27
OpenEye_HB_Acceptors44
Lipinski_HB_Donors27
Lipinski_HB_Acceptors47
Lipinski_Violations3
XLogP30
XLogP-15.41
logP-17.357
PSA729.73
MR322.034
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1899.8209
PM7_Total_Energy_ev-22133.93908
PM7_Electronic_Energy_ev-409229.33903
PM7_Dipole_Debye9.53935
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.894
PM7_LUMO_Energy_ev0.462
PM7_COSMO_Area_square_ang1038.72
PM7_COSMO_Volue_cubic_ang1727.36
PM7_Electron_Affinity_ev-0.462
PM7_Ionization_Energy_ev9.894
PM7_Energy_Gap_ev10.356
PM7_Global_Hardness_ev5.178
PM7_Global_Softness_ev0.19312475859405176
PM7_Chemical_Potential_ev-4.716
PM7_Electronigativity_ev4.716
PM7_Back_Donation_Energy_ev-1.2945
PM7_Electrophilicity_ev2.1476106604866745
OPENEYE_Name~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-5-hydroxy-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)C)O)O)O)NC(=O)C)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(CO9)O)O)O)O)NC(=O)C)O
Canonical_SMILESOC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)[C@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI1/C59H99N3O44/c1-13-28(73)36(81)41(86)55(92-13)103-47-27(62-16(4)71)53(98-23(10-68)46(47)102-56-42(87)37(82)30(75)18(5-63)94-56)105-49-39(84)32(77)20(7-65)96-58(49)91-12-24-33(78)48(104-57-43(88)38(83)31(76)19(6-64)95-57)50(106-54-40(85)29(74)17(72)11-90-54)59(99-24)101-45-22(9-67)97-52(26(35(45)80)61-15(3)70)100-44-21(8-66)93-51(89)25(34(44)79)60-14(2)69/h13,17-59,63-68,72-89H,5-12H2,1-4H3,(H,60,69)(H,61,70)(H,62,71)/f/h60-62H
InChI_3D1S/C59H99N3O44/c1-13-28(73)36(81)41(86)55(92-13)103-47-27(62-16(4)71)53(98-23(10-68)46(47)102-56-42(87)37(82)30(75)18(5-63)94-56)105-49-39(84)32(77)20(7-65)96-58(49)91-12-24-33(78)48(104-57-43(88)38(83)31(76)19(6-64)95-57)50(106-54-40(85)29(74)17(72)11-90-54)59(99-24)101-45-22(9-67)97-52(26(35(45)80)61-15(3)70)100-44-21(8-66)93-51(89)25(34(44)79)60-14(2)69/h13,17-59,63-68,72-89H,5-12H2,1-4H3,(H,60,69)(H,61,70)(H,62,71)/t13-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40+,41-,42+,43-,44+,45+,46+,47+,48-,49-,50-,51+,52-,53-,54-,55-,56-,57+,58-,59-/m0/s1
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DuplicatesChEBI192488
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192488.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192488.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192488.sdf