CompChem-Database: details for selected entry

ChEBI189563 (103761)

FormulaC60H101N3O44
MW1568.45
InChIKeyLKAHLEUZIJBADU-WUMBVFJLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms208
Number_Heavy_Atoms107
Number_Rings9
Number_Bonds216
Rotat_Bonds53
Unbranched_Chain2
Chiral_Centers45
ONatoms47
HB_Donor27
HB_Acceptor27
OpenEye_HB_Donors27
OpenEye_HB_Acceptors44
Lipinski_HB_Donors27
Lipinski_HB_Acceptors47
Lipinski_Violations3
XLogP30
XLogP-14.53
logP-16.9685
PSA729.73
MR326.841
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1920.28117
PM7_Total_Energy_ev-22284.66254
PM7_Electronic_Energy_ev-416438.00698
PM7_Dipole_Debye20.7638
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.516
PM7_LUMO_Energy_ev0.327
PM7_COSMO_Area_square_ang1024.72
PM7_COSMO_Volue_cubic_ang1738.17
PM7_Electron_Affinity_ev-0.327
PM7_Ionization_Energy_ev9.516
PM7_Energy_Gap_ev9.843
PM7_Global_Hardness_ev4.9215
PM7_Global_Softness_ev0.203190084323885
PM7_Chemical_Potential_ev-4.5945
PM7_Electronigativity_ev4.5945
PM7_Back_Donation_Energy_ev-1.230375
PM7_Electrophilicity_ev2.1446134562633343
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-2-[(2~{S},3~{S},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(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-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,5-dihydroxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=O)(C)NC1C(C(C(OC1OC2C(C(C(OC2OC3C(C(OC(C3O)OC4C(C(C(OC4CO)OC5C(C(C(OC5COC6C(C(C(C(O6)C)O)O)O)O)NC(=O)C)OC7C(C(C(C(O7)C)O)O)O)NC(=O)C)O)COC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)CO)O)O)CO)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]([C@@H]([C@@H]2O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)O)O)[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](CO)[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)O)NC(=O)C
InChI1/C60H101N3O44/c1-13-28(72)37(81)42(86)55(93-13)91-12-24-47(48(27(52(90)95-24)63-17(5)71)104-56-43(87)38(82)29(73)14(2)94-56)103-54-26(62-16(4)70)36(80)46(22(10-68)100-54)102-58-45(89)49(105-60-51(41(85)33(77)21(9-67)99-60)106-53-25(61-15(3)69)35(79)30(74)18(6-64)96-53)34(78)23(101-58)11-92-59-50(40(84)32(76)20(8-66)98-59)107-57-44(88)39(83)31(75)19(7-65)97-57/h13-14,18-60,64-68,72-90H,6-12H2,1-5H3,(H,61,69)(H,62,70)(H,63,71)/f/h61-63H
InChI_3D1S/C60H101N3O44/c1-13-28(72)37(81)42(86)55(93-13)91-12-24-47(48(27(52(90)95-24)63-17(5)71)104-56-43(87)38(82)29(73)14(2)94-56)103-54-26(62-16(4)70)36(80)46(22(10-68)100-54)102-58-45(89)49(105-60-51(41(85)33(77)21(9-67)99-60)106-53-25(61-15(3)69)35(79)30(74)18(6-64)96-53)34(78)23(101-58)11-92-59-50(40(84)32(76)20(8-66)98-59)107-57-44(88)39(83)31(75)19(7-65)97-57/h13-14,18-60,64-68,72-90H,6-12H2,1-5H3,(H,61,69)(H,62,70)(H,63,71)/t13-,14-,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-,60+/m0/s1
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DuplicatesChEBI189563
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189563.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189563.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189563.sdf