CompChem-Database: details for selected entry

ChEBI189923_s0 (104037)

FormulaC76H120O40
MW1673.76
InChIKeyITTILXNWLDHOGR-LGHZZHEDNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms236
Number_Heavy_Atoms116
Number_Rings13
Number_Bonds248
Rotat_Bonds42
Unbranched_Chain2
Chiral_Centers47
ONatoms40
HB_Donor21
HB_Acceptor24
OpenEye_HB_Donors21
OpenEye_HB_Acceptors38
Lipinski_HB_Donors21
Lipinski_HB_Acceptors40
Lipinski_Violations3
XLogP30
XLogP-2.3
logP-7.1062
PSA623.72
MR380.698
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1732.56899
PM7_Total_Energy_ev-22765.77487
PM7_Electronic_Energy_ev-442921.11609
PM7_Dipole_Debye4.85033
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.16
PM7_LUMO_Energy_ev-0.125
PM7_COSMO_Area_square_ang1202.14
PM7_COSMO_Volue_cubic_ang1929.55
PM7_Electron_Affinity_ev0.125
PM7_Ionization_Energy_ev9.16
PM7_Energy_Gap_ev9.035
PM7_Global_Hardness_ev4.5175
PM7_Global_Softness_ev0.22136137244050913
PM7_Chemical_Potential_ev-4.6425
PM7_Electronigativity_ev4.6425
PM7_Back_Donation_Energy_ev-1.129375
PM7_Electrophilicity_ev2.3854793857221916
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{R})-8~{a}-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3-[(2~{R},3~{S},4~{R},5~{S},6~{S})-4-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-6-methyl-5-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxycarbonyl-4-formyl-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(CCC5(C4C1)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)(C=O)C)C)C)C(=O)OC9C(C(C(C(O9)C)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(CO1)O)O)O)O)O)(C)C
Canonical_SMILESOC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O[C@H]([C@@H]([C@@H]3O)O)C)OC(=O)[C@]34CCC(C[C@@H]4C4=CC[C@@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@H]([C@@]3(C)C=O)O[C@H]3O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]3O[C@H]3O[C@@H](CO)[C@@H]([C@@H]([C@@H]3O)O)O)O[C@H]3O[C@@H](C)[C@@H]([C@@H]([C@@H]3O)O)O)O)(C)C)O[C@H]([C@@H]2O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)C)[C@H]([C@H]([C@H]1O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O)O
InChI1/C76H120O40/c1-26-38(82)44(88)49(93)64(103-26)111-56-51(95)58(61(98)99)113-69(60(56)115-65-50(94)45(89)42(86)33(21-77)106-65)108-37-13-14-72(6)35(73(37,7)25-79)12-15-75(9)36(72)11-10-29-30-20-71(4,5)16-18-76(30,19-17-74(29,75)8)70(100)116-68-59(46(90)39(83)27(2)104-68)114-66-53(97)57(54(28(3)105-66)109-62-47(91)40(84)31(80)23-101-62)112-67-52(96)55(43(87)34(22-78)107-67)110-63-48(92)41(85)32(81)24-102-63/h10,25-28,30-60,62-69,77-78,80-97H,11-24H2,1-9H3,(H,98,99)/f/h98H
InChI_3D1S/C76H120O40/c1-26-38(82)44(88)49(93)64(103-26)111-56-51(95)58(61(98)99)113-69(60(56)115-65-50(94)45(89)42(86)33(21-77)106-65)108-37-13-14-72(6)35(73(37,7)25-79)12-15-75(9)36(72)11-10-29-30-20-71(4,5)16-18-76(30,19-17-74(29,75)8)70(100)116-68-59(46(90)39(83)27(2)104-68)114-66-53(97)57(54(28(3)105-66)109-62-47(91)40(84)31(80)23-101-62)112-67-52(96)55(43(87)34(22-78)107-67)110-63-48(92)41(85)32(81)24-102-63/h10,25-28,30-60,62-69,77-78,80-97H,11-24H2,1-9H3,(H,98,99)/t26-,27-,28-,30+,31-,32-,33-,34-,35+,36-,37+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52-,53-,54-,55-,56-,57+,58+,59-,60-,62+,63+,64+,65+,66+,67+,68+,69-,72-,73-,74+,75+,76+/m0/s1
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DuplicatesChEBI189923_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189923_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189923_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189923_s0.sdf