CompChem-Database: details for selected entry

ChEBI5364 (2269)

FormulaC50H82O23
MW1051.18
InChIKeyAULWDENWMBJIIQ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms73
Number_Rings10
Number_Bonds164
Rotat_Bonds24
Unbranched_Chain2
Chiral_Centers32
ONatoms23
HB_Donor13
HB_Acceptor13
OpenEye_HB_Donors13
OpenEye_HB_Acceptors23
Lipinski_HB_Donors13
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP-0.31
logP-3.2995
PSA355.29
MR246.795
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1040.29843
PM7_Total_Energy_ev-14041.12521
PM7_Electronic_Energy_ev-199826.94616
PM7_Dipole_Debye7.6101
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.695
PM7_LUMO_Energy_ev0.449
PM7_COSMO_Area_square_ang867.29
PM7_COSMO_Volue_cubic_ang1228.38
PM7_Electron_Affinity_ev-0.449
PM7_Ionization_Energy_ev9.695
PM7_Energy_Gap_ev10.144
PM7_Global_Hardness_ev5.072
PM7_Global_Softness_ev0.1971608832807571
PM7_Chemical_Potential_ev-4.623
PM7_Electronigativity_ev4.623
PM7_Back_Donation_Energy_ev-1.268
PM7_Electrophilicity_ev2.106873915615142
OPENEYE_Name(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},15~{R},16~{R},18~{S})-15-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CO5)C)C)C)C6(C1CC(C(C6)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[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]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O
InChI1/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3
InChI_3D1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,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-/m1/s1
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DuplicatesChEBI5364
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5364.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5364.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5364.sdf