CompChem-Database: details for selected entry

ChEBI7932 (3546)

FormulaC51H84O22
MW1049.21
InChIKeyDLUTTXMPJCVUFR-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms73
Number_Rings10
Number_Bonds166
Rotat_Bonds23
Unbranched_Chain2
Chiral_Centers32
ONatoms22
HB_Donor12
HB_Acceptor12
OpenEye_HB_Donors12
OpenEye_HB_Acceptors22
Lipinski_HB_Donors12
Lipinski_HB_Acceptors22
Lipinski_Violations3
XLogP30
XLogP1.36
logP-1.8818
PSA335.06
MR250.441
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-990.6746
PM7_Total_Energy_ev-13895.58285
PM7_Electronic_Energy_ev-198412.62947
PM7_Dipole_Debye7.27179
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.719
PM7_LUMO_Energy_ev0.623
PM7_COSMO_Area_square_ang895.62
PM7_COSMO_Volue_cubic_ang1230.65
PM7_Electron_Affinity_ev-0.623
PM7_Ionization_Energy_ev9.719
PM7_Energy_Gap_ev10.342
PM7_Global_Hardness_ev5.171
PM7_Global_Softness_ev0.19338619222587508
PM7_Chemical_Potential_ev-4.548
PM7_Electronigativity_ev4.548
PM7_Back_Donation_Energy_ev-1.29275
PM7_Electrophilicity_ev2.0000293947012184
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-6-[(1~{R},2~{S},4~{S},5'~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},16~{S},18~{R})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-tetrahydropyran]-16-yl]oxy-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1CC2C(CCC3(C2CC4C3C(C5(O4)CCC(CO5)C)C)C)C6(C1CC(CC6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@H]3[C@@H]4[C@H](C)[C@]4(O3)CC[C@@H](CO4)C)C)C)O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C51H84O22/c1-20-8-13-51(65-18-20)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)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)68-45/h20-48,52-63H,6-19H2,1-5H3
InChI_3D1S/C51H84O22/c1-20-8-13-51(65-18-20)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)67-48-44(72-47-41(62)38(59)35(56)30(17-53)69-47)42(63)43(71-46-40(61)36(57)33(54)22(3)66-46)31(70-48)19-64-45-39(60)37(58)34(55)29(16-52)68-45/h20-48,52-63H,6-19H2,1-5H3/t20-,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+/m0/s1
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DuplicatesChEBI7932
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7932.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7932.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7932.sdf