CompChem-Database: details for selected entry

ChEBI8588 (3841)

FormulaC51H84O22
MW1049.21
InChIKeyLVTJOONKWUXEFR-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms73
Number_Rings9
Number_Bonds165
Rotat_Bonds27
Unbranched_Chain2
Chiral_Centers31
ONatoms22
HB_Donor13
HB_Acceptor13
OpenEye_HB_Donors13
OpenEye_HB_Acceptors22
Lipinski_HB_Donors13
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP-0.28
logP-1.9797
PSA346.06
MR252.157
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-994.77009
PM7_Total_Energy_ev-13896.0655
PM7_Electronic_Energy_ev-187560.01496
PM7_Dipole_Debye6.02824
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.212
PM7_LUMO_Energy_ev0.399
PM7_COSMO_Area_square_ang920.25
PM7_COSMO_Volue_cubic_ang1242.13
PM7_Electron_Affinity_ev-0.399
PM7_Ionization_Energy_ev9.212
PM7_Energy_Gap_ev9.611
PM7_Global_Hardness_ev4.8055
PM7_Global_Softness_ev0.2080948912704193
PM7_Chemical_Potential_ev-4.4065
PM7_Electronigativity_ev4.4065
PM7_Back_Donation_Energy_ev-1.201375
PM7_Electrophilicity_ev2.020314457392571
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-4-hydroxy-2-(hydroxymethyl)-6-[[(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~{R},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]-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-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)OC8C(C(C(C(O8)C)O)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[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3
InChI_3D1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,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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DuplicatesChEBI8588;ChEBI9718
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8588.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8588.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8588.sdf