CompChem-Database: details for selected entry

ChEBI192542 (106099)

FormulaC52H54O26
MW1094.98
InChIKeyABJDYMVXHLYTHZ-DZPJBHQHNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms78
Number_Rings8
Number_Bonds140
Rotat_Bonds32
Unbranched_Chain2
Chiral_Centers14
ONatoms26
HB_Donor13
HB_Acceptor15
OpenEye_HB_Donors12
OpenEye_HB_Acceptors15
Lipinski_HB_Donors12
Lipinski_HB_Acceptors26
Lipinski_Violations3
XLogP30
XLogP0.84
logP-0.2947
PSA406.5
MR261.597
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-875.61476
PM7_Total_Energy_ev-14787.82753
PM7_Electronic_Energy_ev-205179.92982
PM7_Dipole_Debye11.04649
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.153
PM7_LUMO_Energy_ev-2.143
PM7_COSMO_Area_square_ang835.29
PM7_COSMO_Volue_cubic_ang1219.91
PM7_Electron_Affinity_ev2.143
PM7_Ionization_Energy_ev8.153
PM7_Energy_Gap_ev6.01
PM7_Global_Hardness_ev3.005
PM7_Global_Softness_ev0.33277870216306155
PM7_Chemical_Potential_ev-5.148
PM7_Electronigativity_ev5.148
PM7_Back_Donation_Energy_ev-0.75125
PM7_Electrophilicity_ev4.409634608985025
OPENEYE_Name3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{S},5~{R})-4,5-dihydroxy-3-[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-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)O)O)O)OC7C(C(C(CO7)O)O)OC(=O)C=Cc8cc(c(c(c8)OC)O)OC)O)O
Canonical_SMILESOC[C@H]1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2O[C@H](COC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)/C=Cc2cc(OC)c(c(c2)OC)O)O)O)O)O)C(=[O]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C52H54O26/c1-68-33-13-23(14-34(69-2)41(33)62)6-12-39(60)77-48-40(61)30(58)20-71-51(48)78-49-45(66)43(64)37(21-70-38(59)11-5-22-3-8-25(54)9-4-22)76-52(49)74-35-18-27-31(72-47(35)24-7-10-28(56)29(57)15-24)16-26(55)17-32(27)73-50-46(67)44(65)42(63)36(19-53)75-50/h3-18,30,36-37,40,42-46,48-53,58,61,63-67H,19-21H2,1-2H3,(H4-,54,55,56,57,59,60,62)/f/h54,56-57,62H
InChI_3D1S/C52H55O26/c1-68-33-13-23(14-34(69-2)41(33)62)6-12-39(60)77-48-40(61)30(58)20-71-51(48)78-49-45(66)43(64)37(21-70-38(59)11-5-22-3-8-25(54)9-4-22)76-52(49)74-35-18-27-31(72-47(35)24-7-10-28(56)29(57)15-24)16-26(55)17-32(27)73-50-46(67)44(65)42(63)36(19-53)75-50/h3-18,30,36-37,40,42-46,48-58,61-67H,19-21H2,1-2H3/b11-5+,12-6+/t30-,36-,37-,40+,42-,43-,44+,45+,46-,48-,49-,50-,51+,52-/m1/s1
AuxInfo1/2/N:49,50,2,3,28,29,1,5,6,4,30,31,8,9,7,10,11,25,51,34,52,14,15,12,18,16,13,19,20,35,17,23,21,22,27,44,45,32,33,36,24,39,40,37,38,41,26,42,43,46,47,48,71,60,53,61,62,64,54,55,65,63,68,69,66,67,70,73,74,77,56,59,72,75,57,58,76,78/E:(1,2)(3,4)(8,9)(13,14)(33,34)(68,69)/F:m/E:m/CRV:55-1,72+1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOO+OOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;;s1d7;;s2d3;d8s9;d10s11;s10d13;s5d6;s4;s7d19;s8;d9;d11s13;d21s22;s13;s12;d25s26;s14;s15;w28;w29;s30;s31;;s34;s35;;;s37;s38;s37;s36;s38;s39;s40;s41;s42;s43;;;s44;s45;s16;d32;d33;s34s47;s44s46;s45s48;s17d26;s18;s19;s20;s24;s35;s36;s37;s38;s39;s40;s41;s51;s23s46;s21s49;s22s50;s27s48;s33s42;s32s52;s43s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s25;s28;s29;s30;s31;s34;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s49;s49;s50;s50;s50;s51;s51;s52;s52;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s70;s71;/rC:5.8606,1.3741,0;13.9002,-2.3494,0;13.0375,-3.8547,0;6.73,1.8683,0;14.7723,-2.8491,0;13.9097,-4.3545,0;4.9988,2.8801,0;5.0962,-2.9336,0;3.3612,-2.9393,0;.868,1.5138,0;;4.995,1.8749,0;1.736,-.0012,0;13.0372,-2.8547,0;4.2271,-2.439,0;0,1.0057,0;1.7374,1.0057,0;14.7815,-3.8542,0;6.7338,2.8735,0;5.8682,3.3845,0;5.0995,-3.9388,0;3.3645,-3.9445,0;.868,-.4978,0;4.2336,-4.4494,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;12.1696,-2.3575,0;4.2238,-1.439,0;11.3052,-2.8603,0;3.3562,-.9418,0;10.4375,-2.3631,0;3.3529,.0582,0;3.7643,3.8449,0;2.7736,4.0153,0;2.1363,3.2446,0;-1.333,-3.1067,0;7.4864,.2106,0;-.6958,-3.8775,0;7.8323,-.7277,0;-.9895,-2.1675,0;2.4796,2.3054,0;6.5018,.3859,0;.2949,-3.7073,0;7.1871,-1.4985,0;.0012,-1.9973,0;3.4702,2.135,0;5.8567,-.385,0;6.8315,-3.9281,0;2.4989,-5.4448,0;.2836,-5.4573,0;8.7055,-2.3686,0;-.8675,1.5031,0;10.4343,-1.3631,0;4.2173,.561,0;4.1176,2.9039,0;.6484,-2.7664,0;6.1961,-1.3311,0;2.6052,1.5109,0;15.6491,-4.3514,0;7.6031,3.3676,0;5.872,4.3845,0;4.2369,-5.4494,0;1.2527,4.8809,0;1.2719,2.7418,0;-2.8455,-2.2264,0;7.4861,1.2106,0;-2.2169,-4.7428,0;9.345,.1521,0;-.986,-1.1675,0;.2772,-6.4573,0;.8675,-1.4978,0;5.9686,-4.4335,0;2.4986,-4.4448,0;4.9893,-.8827,0;2.4853,.5554,0;9.5731,-2.8658,0;4.986,1.2604,0;5.8587,.8741,0;13.8979,-1.8494,0;12.605,-4.1055,0;7.1617,1.616,0;15.2038,-2.5965,0;13.9098,-4.8545,0;4.566,3.1304,0;5.528,-2.6816,0;2.9277,-2.6901,0;.8678,2.0138,0;-.4327,-.2506,0;2.6012,-1.0032,0;12.168,-1.8575,0;4.656,-1.1876,0;11.3068,-3.3603,0;2.924,-1.1932,0;3.7612,4.3449,0;4.256,3.9357,0;2.9422,4.486,0;1.8129,3.626,0;-1.6565,-3.488,0;7.9786,.2985,0;-.5274,-4.3482,0;8.1546,-1.11,0;-1.4817,-2.0794,0;1.9874,2.2174,0;6.6731,.8556,0;.7865,-3.7983,0;7.0186,-1.9693,0;-.1686,-1.5271,0;3.3003,1.6648,0;5.5355,-.0017,0;6.5788,-3.4966,0;7.0842,-4.3595,0;7.2629,-3.6754,0;1.9989,-5.4449,0;2.9989,-5.4446,0;2.4991,-5.9448,0;-.2164,-5.4541,0;.7836,-5.4605,0;8.9541,-1.9348,0;8.4569,-2.8025,0;16.0814,-4.1001,0;7.6065,3.8676,0;6.3059,4.6328,0;4.6707,-5.6979,0;1.2496,5.3809,0;.8381,2.9904,0;-3.2794,-2.4749,0;7.919,1.4607,0;-2.2201,-5.2427,0;9.3435,.6521,0;-1.4182,-.916,0;-.1574,-6.7045,0;
DuplicatesChEBI192542
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192542.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192542.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192542.sdf