CompChem-Database: details for selected entry

ChEBI188466 (102775)

FormulaC58H98N2O44
MW1527.4
InChIKeyDCAIVAMJTYXFOI-ZXUZYZMCNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms202
Number_Heavy_Atoms104
Number_Rings9
Number_Bonds210
Rotat_Bonds52
Unbranched_Chain2
Chiral_Centers45
ONatoms46
HB_Donor27
HB_Acceptor27
OpenEye_HB_Donors27
OpenEye_HB_Acceptors44
Lipinski_HB_Donors27
Lipinski_HB_Acceptors46
Lipinski_Violations3
XLogP30
XLogP-14.45
logP-17.5032
PSA720.86
MR315.387
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1906.37852
PM7_Total_Energy_ev-21811.90626
PM7_Electronic_Energy_ev-389457.82504
PM7_Dipole_Debye13.79417
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.76
PM7_LUMO_Energy_ev0.415
PM7_COSMO_Area_square_ang1073.25
PM7_COSMO_Volue_cubic_ang1695.28
PM7_Electron_Affinity_ev-0.415
PM7_Ionization_Energy_ev9.76
PM7_Energy_Gap_ev10.175
PM7_Global_Hardness_ev5.0875
PM7_Global_Softness_ev0.19656019656019655
PM7_Chemical_Potential_ev-4.6725
PM7_Electronigativity_ev4.6725
PM7_Back_Donation_Energy_ev-1.271875
PM7_Electrophilicity_ev2.14567628992629
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-6-hydroxy-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,5-dihydroxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethyl]-3,5-dihydroxy-4-[(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-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2COC3C(C(C(C(O3)C)O)O)O)O)NC(=O)C)OC4C(C(C(C(O4)C)O)O)O)CO)OC5C(C(C(C(O5)COC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)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]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O)NC(=O)C
InChI1/C58H98N2O44/c1-12-25(67)33(75)38(80)52(91-12)90-11-22-46(47(24(50(87)93-22)60-15(4)66)102-55-40(82)34(76)26(68)13(2)92-55)101-51-23(59-14(3)65)32(74)45(19(8-64)97-51)100-58-44(86)49(104-57-42(84)37(79)29(71)18(7-63)96-57)31(73)21(99-58)10-89-54-43(85)48(103-56-41(83)36(78)28(70)17(6-62)95-56)30(72)20(98-54)9-88-53-39(81)35(77)27(69)16(5-61)94-53/h12-13,16-58,61-64,67-87H,5-11H2,1-4H3,(H,59,65)(H,60,66)/f/h59-60H
InChI_3D1S/C58H98N2O44/c1-12-25(67)33(75)38(80)52(91-12)90-11-22-46(47(24(50(87)93-22)60-15(4)66)102-55-40(82)34(76)26(68)13(2)92-55)101-51-23(59-14(3)65)32(74)45(19(8-64)97-51)100-58-44(86)49(104-57-42(84)37(79)29(71)18(7-63)96-57)31(73)21(99-58)10-89-54-43(85)48(103-56-41(83)36(78)28(70)17(6-62)95-56)30(72)20(98-54)9-88-53-39(81)35(77)27(69)16(5-61)94-53/h12-13,16-58,61-64,67-87H,5-11H2,1-4H3,(H,59,65)(H,60,66)/t12-,13-,16+,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-/m0/s1
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DuplicatesChEBI188466
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188466.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188466.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188466.sdf