CompChem-Database: details for selected entry

ChEBI191453_s0 (105257)

FormulaC51H82O22
MW1047.2
InChIKeyAENUWGNJANYUDQ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms73
Number_Rings10
Number_Bonds164
Rotat_Bonds23
Unbranched_Chain2
Chiral_Centers31
ONatoms22
HB_Donor12
HB_Acceptor12
OpenEye_HB_Donors12
OpenEye_HB_Acceptors22
Lipinski_HB_Donors12
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP0.06
logP-1.9617
PSA335.06
MR249.967
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-969.51229
PM7_Total_Energy_ev-13868.0764
PM7_Electronic_Energy_ev-204598.0543
PM7_Dipole_Debye11.70144
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.035
PM7_LUMO_Energy_ev0.553
PM7_COSMO_Area_square_ang877.92
PM7_COSMO_Volue_cubic_ang1239.12
PM7_Electron_Affinity_ev-0.553
PM7_Ionization_Energy_ev9.035
PM7_Energy_Gap_ev9.588
PM7_Global_Hardness_ev4.794
PM7_Global_Softness_ev0.20859407592824364
PM7_Chemical_Potential_ev-4.241
PM7_Electronigativity_ev4.241
PM7_Back_Donation_Energy_ev-1.1985
PM7_Electrophilicity_ev1.87589497288277
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{S},4~{S},5~{S},6~{S})-5-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[(1~{R},2~{R},4~{S},5'~{S},6~{S},7~{R},8~{R},9~{S},12~{R},13~{S},16~{R})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl]oxy-tetrahydropyran-4-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4C(C6(O5)CCC(CO6)C)C)C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)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@@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI1/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(43(35(57)30(17-53)68-48)71-45-39(61)36(58)33(55)22(3)65-45)72-47-41(63)38(60)42(31(18-54)69-47)70-46-40(62)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3
InChI_3D1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(43(35(57)30(17-53)68-48)71-45-39(61)36(58)33(55)22(3)65-45)72-47-41(63)38(60)42(31(18-54)69-47)70-46-40(62)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,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-/m0/s1
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DuplicatesChEBI191453_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191453_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191453_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191453_s0.sdf