CompChem-Database: details for selected entry

ChEBI8590 (3844)

FormulaC51H84O23
MW1065.21
InChIKeyGMCGZPQYTRHQRU-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms74
Number_Rings9
Number_Bonds166
Rotat_Bonds29
Unbranched_Chain2
Chiral_Centers31
ONatoms23
HB_Donor14
HB_Acceptor14
OpenEye_HB_Donors14
OpenEye_HB_Acceptors23
Lipinski_HB_Donors14
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP-0.77
logP-3.0073
PSA366.29
MR253.319
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1028.4443
PM7_Total_Energy_ev-14190.89436
PM7_Electronic_Energy_ev-193068.61407
PM7_Dipole_Debye8.94967
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.124
PM7_LUMO_Energy_ev0.363
PM7_COSMO_Area_square_ang921.56
PM7_COSMO_Volue_cubic_ang1246.26
PM7_Electron_Affinity_ev-0.363
PM7_Ionization_Energy_ev9.124
PM7_Energy_Gap_ev9.487
PM7_Global_Hardness_ev4.7435
PM7_Global_Softness_ev0.21081479919890375
PM7_Chemical_Potential_ev-4.3805
PM7_Electronigativity_ev4.3805
PM7_Back_Donation_Energy_ev-1.185875
PM7_Electrophilicity_ev2.02263942763782
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{R},6~{R})-5-hydroxy-6-(hydroxymethyl)-2-[[(1~{S},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-6-hydroxy-7,9,13-trimethyl-6-[(3~{R})-3-methyl-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy]-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C(O5)(CCC(C)COC6C(C(C(C(O6)CO)O)O)O)O)C)C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3
InChI_3D1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,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-/m1/s1
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DuplicatesChEBI8590
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8590.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8590.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8590.sdf