CompChem-Database: details for selected entry

CHEMBL5193086 (2535549)

FormulaC50H87NO20
MW1022.23
InChIKeyGUMGAFHLJDJIPZ-HMRFDABBNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms71
Number_Rings6
Number_Bonds163
Rotat_Bonds31
Unbranched_Chain3
Chiral_Centers25
ONatoms21
HB_Donor14
HB_Acceptor14
OpenEye_HB_Donors14
OpenEye_HB_Acceptors20
Lipinski_HB_Donors14
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP0.19
logP-1.0179
PSA347.47
MR253.217
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-944.627
PM7_Total_Energy_ev-13409.66332
PM7_Electronic_Energy_ev-191449.49233
PM7_Dipole_Debye6.88182
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.129
PM7_LUMO_Energy_ev0.663
PM7_COSMO_Area_square_ang885.52
PM7_COSMO_Volue_cubic_ang1224.11
PM7_Electron_Affinity_ev-0.663
PM7_Ionization_Energy_ev9.129
PM7_Energy_Gap_ev9.792
PM7_Global_Hardness_ev4.896
PM7_Global_Softness_ev0.2042483660130719
PM7_Chemical_Potential_ev-4.233
PM7_Electronigativity_ev4.233
PM7_Back_Donation_Energy_ev-1.224
PM7_Electrophilicity_ev1.829890625
OPENEYE_Name~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(2~{R},3~{S},3~{a}~{R},5~{a}~{R},7~{S},9~{a}~{R},9~{b}~{R})-2-hydroxy-3~{a},6,6,9~{a}-tetramethyl-3-[(~{E},1~{R},7~{S},8~{S})-1,7,8,9-tetrahydroxy-1,5,9-trimethyl-dec-4-enyl]-1,2,3,4,5,5~{a},7,8,9,9~{b}-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILESC(=C(C)CC(C(C(C)(C)O)O)O)CCC(C1C(CC2C1(CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C)O)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)C)C)O)(C)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H]([C@H]2[C@@](CC/C=C(C[C@@H]([C@@H](C(O)(C)C)O)O)/C)(O)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[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
InChI1/C50H87NO20/c1-22(18-26(56)42(63)47(6,7)64)12-11-15-50(10,65)41-25(55)19-30-48(8)17-14-31(46(4,5)29(48)13-16-49(30,41)9)69-45-40(38(62)35(59)28(21-53)68-45)71-44-39(37(61)33(57)23(2)66-44)70-43-32(51-24(3)54)36(60)34(58)27(20-52)67-43/h12,23,25-45,52-53,55-65H,11,13-21H2,1-10H3,(H,51,54)/f/h51H
InChI_3D1S/C50H87NO20/c1-22(18-26(56)42(63)47(6,7)64)12-11-15-50(10,65)41-25(55)19-30-48(8)17-14-31(46(4,5)29(48)13-16-49(30,41)9)69-45-40(38(62)35(59)28(21-53)68-45)71-44-39(37(61)33(57)23(2)66-44)70-43-32(51-24(3)54)36(60)34(58)27(20-52)67-43/h12,23,25-45,52-53,55-65H,11,13-21H2,1-10H3,(H,51,54)/b22-12+/t23-,25+,26-,27+,28+,29-,30+,31-,32+,33-,34+,35+,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-,48-,49+,50+/m0/s1
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DuplicatesCHEMBL5193086
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193086.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193086.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193086.sdf