CompChem-Database: details for selected entry

ChEBI4390 (1731)

FormulaC51H84O23
MW1065.21
InChIKeyRPYHJEFMMXMMHG-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms158
Number_Heavy_Atoms74
Number_Rings9
Number_Bonds166
Rotat_Bonds29
Unbranched_Chain2
Chiral_Centers31
ONatoms23
HB_Donor14
HB_Acceptor14
OpenEye_HB_Donors14
OpenEye_HB_Acceptors23
Lipinski_HB_Donors14
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP-1.11
logP-3.0073
PSA366.29
MR253.319
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1025.41783
PM7_Total_Energy_ev-14190.85434
PM7_Electronic_Energy_ev-190900.11252
PM7_Dipole_Debye9.11409
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.107
PM7_LUMO_Energy_ev0.362
PM7_COSMO_Area_square_ang932.69
PM7_COSMO_Volue_cubic_ang1256.79
PM7_Electron_Affinity_ev-0.362
PM7_Ionization_Energy_ev9.107
PM7_Energy_Gap_ev9.469
PM7_Global_Hardness_ev4.7345
PM7_Global_Softness_ev0.21121554546414617
PM7_Chemical_Potential_ev-4.3725
PM7_Electronigativity_ev4.3725
PM7_Back_Donation_Energy_ev-1.183625
PM7_Electrophilicity_ev2.0190892649699017
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-hydroxy-6-(hydroxymethyl)-2-[[(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~{S},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~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)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)CO)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](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/C51H84O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-40(62)36(58)33(55)22(3)67-46)42(64)43(31(18-54)71-48)72-47-41(63)38(60)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3
InChI_3D1S/C51H84O23/c1-20(19-66-45-39(61)37(59)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-40(62)36(58)33(55)22(3)67-46)42(64)43(31(18-54)71-48)72-47-41(63)38(60)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,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-/m1/s1
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DuplicatesChEBI4390
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4390.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4390.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4390.sdf