CompChem-Database: details for selected entry

ChEBI192487 (106071)

FormulaC59H99N3O44
MW1554.42
InChIKeyPIIRKBIVPPMKJN-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-1887.37286
PM7_Total_Energy_ev-22133.77276
PM7_Electronic_Energy_ev-387606.88291
PM7_Dipole_Debye8.31898
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.563
PM7_LUMO_Energy_ev0.334
PM7_COSMO_Area_square_ang1121.16
PM7_COSMO_Volue_cubic_ang1720.65
PM7_Electron_Affinity_ev-0.334
PM7_Ionization_Energy_ev9.563
PM7_Energy_Gap_ev9.897
PM7_Global_Hardness_ev4.9485
PM7_Global_Softness_ev0.2020814388198444
PM7_Chemical_Potential_ev-4.6145
PM7_Electronigativity_ev4.6145
PM7_Back_Donation_Energy_ev-1.237125
PM7_Electrophilicity_ev2.151521698494493
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})-4-[(2~{R},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]oxy-5-hydroxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-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)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)NC(=O)C)OC9C(C(C(CO9)O)O)O)O)NC(=O)C)O
Canonical_SMILESOC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O[C@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)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)42(87)56(92-13)103-47-27(62-16(4)71)53(98-23(10-68)46(47)102-57-43(88)38(83)31(76)19(6-64)95-57)105-49-39(84)32(77)20(7-65)96-58(49)104-48-33(78)24(12-91-54-41(86)37(82)30(75)18(5-63)94-54)99-59(50(48)106-55-40(85)29(74)17(72)11-90-55)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)42(87)56(92-13)103-47-27(62-16(4)71)53(98-23(10-68)46(47)102-57-43(88)38(83)31(76)19(6-64)95-57)105-49-39(84)32(77)20(7-65)96-58(49)104-48-33(78)24(12-91-54-41(86)37(82)30(75)18(5-63)94-54)99-59(50(48)106-55-40(85)29(74)17(72)11-90-55)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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DuplicatesChEBI192487
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192487.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192487.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192487.sdf