CompChem-Database: details for selected entry

ChEBI177644 (93908)

FormulaC52H84O21
MW1045.22
InChIKeyOAVAUZCEOWCYCC-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms73
Number_Rings10
Number_Bonds166
Rotat_Bonds21
Unbranched_Chain2
Chiral_Centers29
ONatoms21
HB_Donor11
HB_Acceptor11
OpenEye_HB_Donors11
OpenEye_HB_Acceptors21
Lipinski_HB_Donors11
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP1.74
logP-0.5424
PSA314.83
MR253.13
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-917.66192
PM7_Total_Energy_ev-13722.04506
PM7_Electronic_Energy_ev-206027.10296
PM7_Dipole_Debye3.19045
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.272
PM7_LUMO_Energy_ev0.65
PM7_COSMO_Area_square_ang843.68
PM7_COSMO_Volue_cubic_ang1255.69
PM7_Electron_Affinity_ev-0.65
PM7_Ionization_Energy_ev9.272
PM7_Energy_Gap_ev9.922
PM7_Global_Hardness_ev4.961
PM7_Global_Softness_ev0.20157226365652087
PM7_Chemical_Potential_ev-4.311
PM7_Electronigativity_ev4.311
PM7_Back_Donation_Energy_ev-1.24025
PM7_Electrophilicity_ev1.87308214069744
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{S},3~{R},4~{S},5~{S})-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-[[(1~{S},2~{R},5~{R},7~{S},10~{R},11~{R},14~{R},15~{S},16~{S},18~{R},20~{S})-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy]tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC(=C(C)C)C1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI1/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3
InChI_3D1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1
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DuplicatesChEBI177644
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177644.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177644.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177644.sdf