CompChem-Database: details for selected entry

ChEBI192769 (106314)

FormulaC52H88N2O40
MW1381.26
InChIKeyVGVKRDGYEVLJKV-KPBOYRJQNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms182
Number_Heavy_Atoms94
Number_Rings8
Number_Bonds189
Rotat_Bonds48
Unbranched_Chain2
Chiral_Centers40
ONatoms42
HB_Donor25
HB_Acceptor25
OpenEye_HB_Donors25
OpenEye_HB_Acceptors40
Lipinski_HB_Donors25
Lipinski_HB_Acceptors42
Lipinski_Violations3
XLogP30
XLogP-13.88
logP-16.355
PSA661.94
MR284.166
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1718.67699
PM7_Total_Energy_ev-19758.24726
PM7_Electronic_Energy_ev-337553.62887
PM7_Dipole_Debye7.77877
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.848
PM7_LUMO_Energy_ev0.021
PM7_COSMO_Area_square_ang975.21
PM7_COSMO_Volue_cubic_ang1522.76
PM7_Electron_Affinity_ev-0.021
PM7_Ionization_Energy_ev9.848
PM7_Energy_Gap_ev9.869
PM7_Global_Hardness_ev4.9345
PM7_Global_Softness_ev0.2026547775863816
PM7_Chemical_Potential_ev-4.9135
PM7_Electronigativity_ev4.9135
PM7_Back_Donation_Energy_ev-1.233625
PM7_Electrophilicity_ev2.446294685378458
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-2-(hydroxymethyl)-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-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(OC2CO)O)NC(=O)C)OC3C(C(C(C(O3)C)O)O)O)CO)OC4C(C(C(C(O4)COC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)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/C52H88N2O40/c1-11-23(62)30(69)35(74)49(82-11)92-42-22(54-13(3)61)45(79)83-18(8-59)41(42)91-46-21(53-12(2)60)29(68)40(17(7-58)87-46)90-52-39(78)44(94-51-37(76)33(72)26(65)16(6-57)86-51)28(67)20(89-52)10-81-48-38(77)43(93-50-36(75)32(71)25(64)15(5-56)85-50)27(66)19(88-48)9-80-47-34(73)31(70)24(63)14(4-55)84-47/h11,14-52,55-59,62-79H,4-10H2,1-3H3,(H,53,60)(H,54,61)/f/h53-54H
InChI_3D1S/C52H88N2O40/c1-11-23(62)30(69)35(74)49(82-11)92-42-22(54-13(3)61)45(79)83-18(8-59)41(42)91-46-21(53-12(2)60)29(68)40(17(7-58)87-46)90-52-39(78)44(94-51-37(76)33(72)26(65)16(6-57)86-51)28(67)20(89-52)10-81-48-38(77)43(93-50-36(75)32(71)25(64)15(5-56)85-50)27(66)19(88-48)9-80-47-34(73)31(70)24(63)14(4-55)84-47/h11,14-52,55-59,62-79H,4-10H2,1-3H3,(H,53,60)(H,54,61)/t11-,14+,15+,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-/m0/s1
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DuplicatesChEBI192769
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192769.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192769.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192769.sdf