CompChem-Database: details for selected entry

ChEBI188468 (102776)

FormulaC66H111N3O49
MW1730.59
InChIKeyMBWHXTQQKNDDST-VXRCQLMSNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms229
Number_Heavy_Atoms118
Number_Rings10
Number_Bonds238
Rotat_Bonds59
Unbranched_Chain2
Chiral_Centers50
ONatoms52
HB_Donor30
HB_Acceptor30
OpenEye_HB_Donors30
OpenEye_HB_Acceptors49
Lipinski_HB_Donors30
Lipinski_HB_Acceptors52
Lipinski_Violations3
XLogP30
XLogP-16.27
logP-19.1443
PSA808.88
MR359.225
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-2131.72274
PM7_Total_Energy_ev-24632.99475
PM7_Electronic_Energy_ev-480923.66403
PM7_Dipole_Debye7.99434
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.882
PM7_LUMO_Energy_ev0.134
PM7_COSMO_Area_square_ang1150.19
PM7_COSMO_Volue_cubic_ang1956.92
PM7_Electron_Affinity_ev-0.134
PM7_Ionization_Energy_ev9.882
PM7_Energy_Gap_ev10.016
PM7_Global_Hardness_ev5.008
PM7_Global_Softness_ev0.19968051118210864
PM7_Chemical_Potential_ev-4.874
PM7_Electronigativity_ev4.874
PM7_Back_Donation_Energy_ev-1.252
PM7_Electrophilicity_ev2.371792731629393
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~{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-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)COC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)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]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[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/C66H111N3O49/c1-14-30(78)40(88)45(93)60(103-14)102-13-26-52(53(29(57(99)105-26)69-18(5)77)115-63-47(95)41(89)31(79)15(2)104-63)114-59-28(68-17(4)76)39(87)51(23(10-74)110-59)113-65-50(98)55(117-66-56(44(92)35(83)22(9-73)109-66)118-58-27(67-16(3)75)38(86)32(80)19(6-70)106-58)37(85)25(112-65)12-101-62-49(97)54(116-64-48(96)43(91)34(82)21(8-72)108-64)36(84)24(111-62)11-100-61-46(94)42(90)33(81)20(7-71)107-61/h14-15,19-66,70-74,78-99H,6-13H2,1-5H3,(H,67,75)(H,68,76)(H,69,77)/f/h67-69H
InChI_3D1S/C66H111N3O49/c1-14-30(78)40(88)45(93)60(103-14)102-13-26-52(53(29(57(99)105-26)69-18(5)77)115-63-47(95)41(89)31(79)15(2)104-63)114-59-28(68-17(4)76)39(87)51(23(10-74)110-59)113-65-50(98)55(117-66-56(44(92)35(83)22(9-73)109-66)118-58-27(67-16(3)75)38(86)32(80)19(6-70)106-58)37(85)25(112-65)12-101-62-49(97)54(116-64-48(96)43(91)34(82)21(8-72)108-64)36(84)24(111-62)11-100-61-46(94)42(90)33(81)20(7-71)107-61/h14-15,19-66,70-74,78-99H,6-13H2,1-5H3,(H,67,75)(H,68,76)(H,69,77)/t14-,15-,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+,61-,62-,63-,64+,65-,66+/m0/s1
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DuplicatesChEBI188468
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188468.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188468.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188468.sdf