CompChem-Database: details for selected entry

CHEMBL5193366 (2535853)

FormulaC53H92O25
MW1129.29
InChIKeyUWRBRHHNJGUUQV-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms170
Number_Heavy_Atoms78
Number_Rings7
Number_Bonds176
Rotat_Bonds36
Unbranched_Chain3
Chiral_Centers30
ONatoms25
HB_Donor17
HB_Acceptor17
OpenEye_HB_Donors17
OpenEye_HB_Acceptors25
Lipinski_HB_Donors17
Lipinski_HB_Acceptors25
Lipinski_Violations3
XLogP30
XLogP-2
logP-4.1169
PSA417.75
MR269.34
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1153.83014
PM7_Total_Energy_ev-15135.1945
PM7_Electronic_Energy_ev-246935.52562
PM7_Dipole_Debye10.20527
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.244
PM7_LUMO_Energy_ev0.44
PM7_COSMO_Area_square_ang845.58
PM7_COSMO_Volue_cubic_ang1369.5
PM7_Electron_Affinity_ev-0.44
PM7_Ionization_Energy_ev9.244
PM7_Energy_Gap_ev9.684
PM7_Global_Hardness_ev4.842
PM7_Global_Softness_ev0.20652622883106153
PM7_Chemical_Potential_ev-4.402
PM7_Electronigativity_ev4.402
PM7_Back_Donation_Energy_ev-1.2105
PM7_Electrophilicity_ev2.0009917389508467
OPENEYE_Name(~{E},2~{S},3~{R},4~{S},10~{R})-10-[(2~{R},3~{S},3~{a}~{R},5~{a}~{R},7~{S},9~{a}~{R},9~{b}~{R})-7-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-3~{a},6,6,9~{a}-tetramethyl-1,2,3,4,5,5~{a},7,8,9,9~{b}-decahydrocyclopenta[a]naphthalen-3-yl]-2,6-dimethyl-1-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-undec-6-ene-2,3,4,10-tetrol
SMILESC(=C(C)CC(C(C(C)(COC1C(C(C(C(O1)CO)O)O)O)O)O)O)CCC(C2C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)O)(C)O
Canonical_SMILESOC[C@H]1O[C@@H](OC[C@@]([C@@H]([C@H](C/C(=C/CC[C@]([C@@H]2[C@H](O)C[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)(O)C)/C)O)O)(O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C53H92O25/c1-22(16-25(56)44(68)53(8,70)21-73-46-40(66)37(63)34(60)27(18-54)75-46)10-9-13-52(7,69)43-24(55)17-30-50(5)15-12-31(49(3,4)29(50)11-14-51(30,43)6)77-48-42(78-47-41(67)36(62)32(58)23(2)74-47)38(64)35(61)28(76-48)20-72-45-39(65)33(59)26(57)19-71-45/h10,23-48,54-70H,9,11-21H2,1-8H3
InChI_3D1S/C53H92O25/c1-22(16-25(56)44(68)53(8,70)21-73-46-40(66)37(63)34(60)27(18-54)75-46)10-9-13-52(7,69)43-24(55)17-30-50(5)15-12-31(49(3,4)29(50)11-14-51(30,43)6)77-48-42(78-47-41(67)36(62)32(58)23(2)74-47)38(64)35(61)28(76-48)20-72-45-39(65)33(59)26(57)19-71-45/h10,23-48,54-70H,9,11-21H2,1-8H3/b22-10+/t23-,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-,50-,51+,52+,53-/m0/s1
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DuplicatesCHEMBL5193366
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193366.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193366.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193366.sdf