CompChem-Database: details for selected entry

ChEBI187486 (101908)

FormulaC48H78O20
MW975.13
InChIKeyNNWMHSNRRWMMBI-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms68
Number_Rings8
Number_Bonds153
Rotat_Bonds23
Unbranched_Chain2
Chiral_Centers26
ONatoms20
HB_Donor13
HB_Acceptor14
OpenEye_HB_Donors13
OpenEye_HB_Acceptors19
Lipinski_HB_Donors13
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP-0.75
logP-1.9179
PSA335.44
MR235.717
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-904.38861
PM7_Total_Energy_ev-12855.26152
PM7_Electronic_Energy_ev-195355.34632
PM7_Dipole_Debye8.05213
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.211
PM7_LUMO_Energy_ev0.667
PM7_COSMO_Area_square_ang737.5
PM7_COSMO_Volue_cubic_ang1182.32
PM7_Electron_Affinity_ev-0.667
PM7_Ionization_Energy_ev9.211
PM7_Energy_Gap_ev9.878
PM7_Global_Hardness_ev4.939
PM7_Global_Softness_ev0.2024701356549909
PM7_Chemical_Potential_ev-4.272
PM7_Electronigativity_ev4.272
PM7_Back_Donation_Energy_ev-1.23475
PM7_Electrophilicity_ev1.8475383680907067
OPENEYE_Name[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] (4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{R},8~{a}~{R},9~{R},10~{R},11~{R},12~{a}~{R},14~{b}~{S})-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylate
SMILESC1=C2C3CC(CCC3(CCC2(C4(CC(C5C(C4C1)(CC(C(C5(C)CO)O)O)C)O)C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O)(C)C
Canonical_SMILESOC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)C[C@@H](O)[C@@H]5[C@]6(C)C[C@H]([C@@H]([C@@]5(C)CO)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
InChI1/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3
InChI_3D1S/C48H78O20/c1-20-28(53)30(55)33(58)40(64-20)67-36-25(17-49)65-39(35(60)32(36)57)63-18-26-29(54)31(56)34(59)41(66-26)68-42(62)48-12-10-43(2,3)14-22(48)21-8-9-27-44(4)15-24(52)38(61)45(5,19-50)37(44)23(51)16-47(27,7)46(21,6)11-13-48/h8,20,22-41,49-61H,9-19H2,1-7H3/t20-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+,36+,37+,38-,39+,40-,41-,44+,45-,46+,47+,48-/m0/s1
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DuplicatesChEBI187486
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187486.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187486.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187486.sdf