CompChem-Database: details for selected entry

DB06197 (5707)

FormulaC46H54O16
MW862.92
InChIKeyRYWCQJDEHXJHRI-RGVJGEEXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms116
Number_Heavy_Atoms62
Number_Rings6
Number_Bonds121
Rotat_Bonds29
Unbranched_Chain6
Chiral_Centers10
ONatoms16
HB_Donor10
HB_Acceptor12
OpenEye_HB_Donors10
OpenEye_HB_Acceptors12
Lipinski_HB_Donors10
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP3.3
logP1.9778
PSA273.36
MR222.182
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-624.08879
PM7_Total_Energy_ev-11103.84546
PM7_Electronic_Energy_ev-124426.378
PM7_Dipole_Debye4.94317
PM7_Point_GroupC2
PM7_HOMO_Energy_ev-9.331
PM7_LUMO_Energy_ev-0.442
PM7_COSMO_Area_square_ang797.37
PM7_COSMO_Volue_cubic_ang1008.87
PM7_Electron_Affinity_ev0.442
PM7_Ionization_Energy_ev9.331
PM7_Energy_Gap_ev8.889
PM7_Global_Hardness_ev4.4445
PM7_Global_Softness_ev0.22499718753515582
PM7_Chemical_Potential_ev-4.8865
PM7_Electronigativity_ev4.8865
PM7_Back_Donation_Energy_ev-1.111125
PM7_Electrophilicity_ev2.686228175272809
OPENEYE_Name2-[3-[5-[6-[3-[3-(carboxymethyl)phenyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]hexyl]-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]phenyl]acetic acid
SMILESc1cc(cc(c1)CC(=O)O)c2cc(ccc2OC3C(C(C(C(O3)CO)O)O)O)CCCCCCc4ccc(c(c4)c5cccc(c5)CC(=O)O)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILESOC[C@H]1O[C@H](Oc2ccc(cc2c2cccc(c2)CC(=O)O)CCCCCCc2ccc(c(c2)c2cccc(c2)CC(=O)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI1/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1
AuxInfo1/1/N:45,46,43,44,1,2,39,40,5,6,3,4,7,8,9,10,11,12,13,14,37,38,41,42,21,22,19,20,15,16,17,18,23,24,33,34,25,26,29,30,27,28,31,32,35,36,59,60,47,51,48,52,55,56,53,54,57,58,61,62,49,50/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50,51,52)(53,54)(55,56)(57,58)(59,60)(61,62)/gE:(1,2)/F:45,46,43,44,1,2,39,40,5,6,3,4,7,8,9,10,11,12,13,14,37,38,41,42,21,22,19,20,15,16,17,18,23,24,33,34,25,26,29,30,27,28,31,32,35,36,59,60,51,47,52,48,55,56,53,54,57,58,61,62,49,50/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,51)(50,52)(53,54)(55,56)(57,58)(59,60)(61,62)/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;;;;;s3d11;s4d12;s13s15;s14s16;d5s11;d6s12;s7d13;s8d14;s9d17;s10d18;;;;;s27;s28;s27;s28;s29;s30;s31;s32;s19s25;s20s26;s21;s22;s33;s34;s39;s40;s43;s44s45;d25;d26;s33s35;s34s36;s25;s26;s27;s28;s29;s30;s31;s32;s41;s42;s23s35;s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;/rC:.2871,4.9246,0;14.9711,2.168,0;.928,4.1569,0;14.3302,2.9357,0;.6361,5.8673,0;14.6222,1.2253,0;3.8369,2.0128,0;11.4213,5.0799,0;2.8463,1.8421,0;12.4119,5.2506,0;2.2632,5.2651,0;12.995,1.8276,0;3.5424,3.7226,0;11.7159,3.3701,0;1.9143,4.3224,0;13.344,2.7703,0;2.5517,3.5519,0;12.7065,3.5407,0;1.6259,6.0423,0;13.6324,1.0503,0;4.1799,2.9521,0;11.0783,4.1405,0;2.1987,2.6108,0;13.0595,4.4818,0;2.3201,7.918,0;12.9381,-.8253,0;;15.2582,7.0927,0;-.8675,.4975,0;16.1257,6.5952,0;.8675,.4975,0;14.3907,6.5952,0;-.8675,1.5027,0;16.1257,5.59,0;.8675,1.5027,0;14.3907,5.59,0;1.973,6.9801,0;13.2852,.1125,0;5.1654,3.1219,0;10.0928,3.9708,0;-1.4725,3.1448,0;16.7307,3.9479,0;6.1509,3.2917,0;9.1073,3.801,0;7.1364,3.4614,0;8.1218,3.6312,0;3.3058,8.0863,0;11.9524,-.9936,0;0,2.0104,0;15.2582,5.0823,0;1.6815,8.6875,0;13.5767,-1.5948,0;1.1236,-1.3417,0;14.1346,8.4343,0;-1.4629,-1.1481,0;16.7211,8.2408,0;1.8525,.6702,0;13.4057,6.4225,0;-1.8182,4.0831,0;17.0764,3.0095,0;1.2132,2.441,0;14.045,4.6516,0;-.2056,4.8398,0;15.4638,2.2529,0;.7544,3.688,0;14.5038,3.4046,0;.3156,6.2511,0;14.9426,.8415,0;4.1574,1.6289,0;11.1009,5.4637,0;2.6748,1.3724,0;12.5834,5.7202,0;2.7563,5.3478,0;12.5019,1.7449,0;3.7159,4.1915,0;11.5423,2.9012,0;-.321,-.3833,0;15.5792,7.476,0;-1.36,.5838,0;16.6182,6.5088,0;1.0376,.0273,0;14.2206,7.0653,0;-1.3597,1.4149,0;16.6179,5.6778,0;1.3597,1.4149,0;13.8985,5.6778,0;1.5041,7.1537,0;2.4419,6.8066,0;13.7541,-.061,0;12.8163,.2861,0;5.0805,3.6146,0;5.2503,2.6292,0;10.1777,3.478,0;10.0079,4.4635,0;-1.9417,2.9719,0;-1.0033,3.3177,0;17.1999,4.1207,0;16.2615,3.775,0;6.066,3.7844,0;6.2358,2.7989,0;9.1922,3.3082,0;9.0224,4.2937,0;7.0515,3.9542,0;7.2212,2.9687,0;8.2067,3.1385,0;8.037,4.124,0;1.855,9.1564,0;13.4032,-2.0637,0;.9521,-1.8113,0;14.3061,8.904,0;-1.9551,-1.2359,0;17.2133,8.3286,0;2.1735,.2869,0;13.0847,6.8058,0;-2.311,4.168,0;17.5692,2.9246,0;
DuplicatesDB06197
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06197.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06197.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06197.sdf