CompChem-Database: details for selected entry

ChEBI27729 (7788)

FormulaC56H92O29
MW1229.33
InChIKeyUVYVLBIGDKGWPX-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms177
Number_Heavy_Atoms85
Number_Rings11
Number_Bonds187
Rotat_Bonds31
Unbranched_Chain2
Chiral_Centers38
ONatoms29
HB_Donor17
HB_Acceptor17
OpenEye_HB_Donors17
OpenEye_HB_Acceptors29
Lipinski_HB_Donors17
Lipinski_HB_Acceptors29
Lipinski_Violations3
XLogP30
XLogP-2.84
logP-6.5045
PSA454.67
MR280.341
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1288.34391
PM7_Total_Energy_ev-16684.04363
PM7_Electronic_Energy_ev-256389.24547
PM7_Dipole_Debye10.56567
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.651
PM7_LUMO_Energy_ev0.4
PM7_COSMO_Area_square_ang971.88
PM7_COSMO_Volue_cubic_ang1403.22
PM7_Electron_Affinity_ev-0.4
PM7_Ionization_Energy_ev9.651
PM7_Energy_Gap_ev10.051
PM7_Global_Hardness_ev5.0255
PM7_Global_Softness_ev0.19898517560441747
PM7_Chemical_Potential_ev-4.6255
PM7_Electronigativity_ev4.6255
PM7_Back_Donation_Energy_ev-1.256375
PM7_Electrophilicity_ev2.1286688140483534
OPENEYE_Name(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[(1~{R},2~{S},3~{S},4~{R},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},15~{R},16~{R},18~{S})-3,15-dihydroxy-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-4,5-dihydroxy-2-(hydroxymethyl)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-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2C(C4C3C(C5(O4)CCC(CO5)C)C)O)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)OC1C(C(C(C(O1)CO)O)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]4[C@H](O)[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[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O
InChI1/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3
InChI_3D1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,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-,51+,52+,53+,54-,55+,56-/m1/s1
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DuplicatesChEBI27729
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27729.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27729.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27729.sdf