CompChem-Database: details for selected entry

ChEBI192528 (106090)

FormulaC47H54O27
MW1050.93
InChIKeyOPWPCWHMCUWCGG-GMVSOQMBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms74
Number_Rings8
Number_Bonds136
Rotat_Bonds32
Unbranched_Chain2
Chiral_Centers19
ONatoms27
HB_Donor16
HB_Acceptor17
OpenEye_HB_Donors15
OpenEye_HB_Acceptors20
Lipinski_HB_Donors15
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-2.84
logP-4.8087
PSA440.89
MR239.363
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-967.74951
PM7_Total_Energy_ev-14469.82218
PM7_Electronic_Energy_ev-201489.21641
PM7_Dipole_Debye10.0926
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.38
PM7_LUMO_Energy_ev-2.347
PM7_COSMO_Area_square_ang780.17
PM7_COSMO_Volue_cubic_ang1168.69
PM7_Electron_Affinity_ev2.347
PM7_Ionization_Energy_ev8.38
PM7_Energy_Gap_ev6.033
PM7_Global_Hardness_ev3.0165
PM7_Global_Softness_ev0.3315100281783524
PM7_Chemical_Potential_ev-5.3635
PM7_Electronigativity_ev5.3635
PM7_Back_Donation_Energy_ev-0.754125
PM7_Electrophilicity_ev4.768296411403945
OPENEYE_Name2-(3,4-dihydroxyphenyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-[[(~{E})-3-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-7-olate
SMILESc1cc(c(cc1c2c(cc3c([o+]2)cc(cc3OC4C(C(C(C(O4)CO)O)O)O)[O-])OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(cc6)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(CO8)O)O)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)OC[C@H]2O[C@@H](OC3=Cc4c(cc(cc4[O]=C3c3ccc(c(c3)O)O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C47H54O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-49,53,55-64H,13-16H2,(H2-,50,51,52)/f/h51-52H
InChI_3D1S/C47H55O27/c48-13-28-33(56)36(59)40(63)45(71-28)67-20-5-1-17(2-6-20)3-8-31(54)65-16-30-35(58)38(61)43(74-44-39(62)32(55)24(53)15-66-44)47(73-30)70-27-12-21-25(68-42(27)18-4-7-22(51)23(52)9-18)10-19(50)11-26(21)69-46-41(64)37(60)34(57)29(14-49)72-46/h1-12,24,28-30,32-41,43-53,55-64H,13-16H2/b8-3+/t24-,28-,29-,30-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,43-,44+,45-,46-,47-/m1/s1
AuxInfo1/2/N:2,3,22,1,5,6,4,23,7,8,9,19,45,46,25,47,12,10,13,15,11,16,17,26,14,18,21,38,39,40,24,27,31,32,33,28,29,30,34,35,36,20,37,41,42,43,44,68,69,48,55,56,57,49,58,62,63,64,59,60,61,65,66,67,73,50,70,54,71,72,51,52,53,74/E:(1,2)(5,6)/F:m/E:m/CRV:50-1,68+1/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOO+OOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;;s2d3;d8s9;s8d11;s5d6;s4;s7d16;d9s11;s11;s10;d19s20;s12;w22;s23;;s25;s26;;;;s28;s29;s30;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s13;d24;s25s41;s38s42;s39s43;s40s44;s14d20;s16;s17;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s45;s46;s15s42;s18s43;s21s44;s24s47;s37s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s23;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s45;s46;s46;s47;s47;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;/rC:4.3484,2.5014,0;.6485,3.5949,0;-.6747,2.4727,0;5.2134,3.0032,0;-.0016,4.3615,0;-1.3249,3.2394,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;.3087,2.6544,0;0,1.0057,0;1.7374,1.0057,0;-.9916,4.1877,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;1.4405,1.3196,0;1.1033,.3782,0;1.7501,-.3845,0;8.396,-2.934,0;9.0389,-2.1612,0;8.6902,-1.224,0;-1.002,7.601,0;-1.3334,-3.8567,0;4.037,-3.9651,0;-1.9865,7.7762,0;-.6962,-4.6275,0;3.0515,-3.7955,0;7.7051,-1.0516,0;-.656,6.6627,0;-.9899,-2.9175,0;4.6811,-3.2001,0;-2.6317,7.0054,0;.2945,-4.4573,0;2.7065,-2.8514,0;7.0623,-1.8244,0;-1.3012,5.8918,0;.0008,-2.7473,0;4.3361,-2.2559,0;-4.1496,6.1344,0;1.2778,-4.6392,0;2.0597,-2.0887,0;-.8675,1.5031,0;2.734,-.2058,0;7.4045,-2.7695,0;-2.2923,6.0593,0;.648,-3.5164,0;3.347,-2.0768,0;2.6052,1.5109,0;6.9485,3.0016,0;6.9541,.9939,0;10.549,-1.2769,0;8.6845,.526,0;.7208,7.9087,0;-2.8459,-2.9764,0;5.5528,-4.8396,0;-1.3869,9.4203,0;-2.2173,-5.4928,0;3.0571,-5.5455,0;6.8375,-.5544,0;-.0116,5.8981,0;-.9838,-1.1675,0;-5.0169,5.6368,0;1.0959,-5.6225,0;-1.6383,4.9504,0;.8671,-2.2478,0;4.3408,-.5059,0;1.413,-1.326,0;6.1964,-2.3246,0;3.9156,2.7518,0;1.1406,3.6835,0;-.8426,2.0018,0;5.2131,3.5032,0;.1684,4.8317,0;-1.8165,3.1486,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;1.9324,1.409,0;.6114,.2888,0;8.8306,-3.1813,0;8.2289,-3.4052,0;9.3623,-2.5426,0;9.1821,-1.1346,0;-1.0021,8.101,0;-1.6568,-4.238,0;3.8671,-4.4353,0;-2.4196,8.0261,0;-.5278,-5.0982,0;2.5593,-3.8834,0;7.8751,-.5814,0;-.2238,6.9141,0;-1.4821,-2.8294,0;5.0022,-3.5833,0;-2.9528,7.3886,0;.2913,-4.9573,0;2.2743,-3.1028,0;6.74,-1.4421,0;-.8674,5.6432,0;-.169,-2.2771,0;4.8286,-2.1694,0;-4.3984,6.5681,0;-3.9007,5.7008,0;1.7694,-4.7302,0;1.3687,-4.1476,0;2.4411,-1.7653,0;1.6784,-2.412,0;7.382,2.7525,0;7.3874,1.2435,0;10.9836,-1.5242,0;9.1167,.7774,0;.8907,8.3789,0;-3.2797,-3.2249,0;5.553,-5.3396,0;-1.708,9.8035,0;-2.2205,-5.9927,0;2.6249,-5.7969,0;6.8359,-.0544,0;.4807,5.986,0;-1.4159,-.916,0;-5.4493,5.8879,0;1.4762,-5.9471,0;
DuplicatesChEBI192528
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192528.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192528.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192528.sdf