CompChem-Database: details for selected entry

ChEBI192204_s0 (105856)

FormulaC51H82O21
MW1031.2
InChIKeyUQSVUVUFOGJARD-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms154
Number_Heavy_Atoms72
Number_Rings10
Number_Bonds163
Rotat_Bonds21
Unbranched_Chain2
Chiral_Centers31
ONatoms21
HB_Donor11
HB_Acceptor11
OpenEye_HB_Donors11
OpenEye_HB_Acceptors21
Lipinski_HB_Donors11
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP0.89
logP-0.9341
PSA314.83
MR248.805
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-921.68289
PM7_Total_Energy_ev-13572.86016
PM7_Electronic_Energy_ev-184299.91129
PM7_Dipole_Debye10.9793
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.91
PM7_LUMO_Energy_ev0.665
PM7_COSMO_Area_square_ang921.48
PM7_COSMO_Volue_cubic_ang1220.91
PM7_Electron_Affinity_ev-0.665
PM7_Ionization_Energy_ev8.91
PM7_Energy_Gap_ev9.575
PM7_Global_Hardness_ev4.7875
PM7_Global_Softness_ev0.20887728459530025
PM7_Chemical_Potential_ev-4.1225
PM7_Electronigativity_ev4.1225
PM7_Back_Donation_Energy_ev-1.196875
PM7_Electrophilicity_ev1.7749353785900783
OPENEYE_Name(2~{R},3~{S},4~{S},5~{R},6~{S})-2-[(2~{S},3~{S},4~{S},5~{R},6~{S})-5-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-methyl-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-4-hydroxy-6-(hydroxymethyl)-2-[(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-3-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)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)OC1C(C(C(C(O1)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@@]3(O4)CC[C@@H](CO3)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[C@H]1O[C@@H](CO)[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/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-38(59)35(56)33(54)22(3)64-45)41(62)43(31(18-53)68-48)70-46-40(61)37(58)42(23(4)65-46)69-47-39(60)36(57)34(55)30(17-52)67-47/h7,20-23,25-48,52-62H,8-19H2,1-6H3
InChI_3D1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-38(59)35(56)33(54)22(3)64-45)41(62)43(31(18-53)68-48)70-46-40(61)37(58)42(23(4)65-46)69-47-39(60)36(57)34(55)30(17-52)67-47/h7,20-23,25-48,52-62H,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-/m0/s1
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DuplicatesChEBI192204_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192204_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192204_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192204_s0.sdf