CompChem-Database: details for selected entry

DB11874 (9594)

FormulaC44H64O24
MW976.98
InChIKeySEBIKDIMAPSUBY-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms68
Number_Rings4
Number_Bonds135
Rotat_Bonds34
Unbranched_Chain4
Chiral_Centers20
ONatoms24
HB_Donor14
HB_Acceptor16
OpenEye_HB_Donors14
OpenEye_HB_Acceptors22
Lipinski_HB_Donors14
Lipinski_HB_Acceptors24
Lipinski_Violations3
XLogP30
XLogP-2.75
logP-5.2252
PSA391.2
MR227.193
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-940.05885
PM7_Total_Energy_ev-13353.13647
PM7_Electronic_Energy_ev-142880.73853
PM7_Dipole_Debye8.33208
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.372
PM7_LUMO_Energy_ev-1.383
PM7_COSMO_Area_square_ang966.1
PM7_COSMO_Volue_cubic_ang1136.29
PM7_Electron_Affinity_ev1.383
PM7_Ionization_Energy_ev8.372
PM7_Energy_Gap_ev6.989
PM7_Global_Hardness_ev3.4945
PM7_Global_Softness_ev0.28616397195593074
PM7_Chemical_Potential_ev-4.8775
PM7_Electronigativity_ev4.8775
PM7_Back_Donation_Energy_ev-0.873625
PM7_Electrophilicity_ev3.4039213406782087
OPENEYE_Namebis[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
SMILESC(=CC=C(C=CC=C(C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C=C(C=CC=C(C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C)C
Canonical_SMILESOC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3
InChI_3D1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1
AuxInfo1/0/N:37,38,39,40,1,2,3,4,7,8,5,6,9,10,41,42,43,44,11,12,13,14,29,30,31,32,23,24,21,22,19,20,17,18,27,28,25,26,15,16,35,36,33,34,63,64,57,58,55,56,53,54,51,52,61,62,59,60,45,46,67,68,49,50,47,48,65,66/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)(63,64)(65,66)(67,68)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;s1;s2;s3;s4;s5w7;s6w8;w9;w10;s13;s14;;;;;s17;s18;s19;s20;s17;s18;s19;s20;s23;s24;s21;s22;s25;s26;s27;s28;s11;s12;s13;s14;s29;s30;s31;s32;d15;d16;s31s33;s32s34;s29s35;s30s36;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s41;s42;s15s33;s16s34;s35s43;s36s44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;/rC:5.172,8.176,0;6.1575,8.3458,0;2.5096,5.9598,0;9.408,7.1482,0;3.4951,6.1296,0;8.4225,6.9785,0;4.8263,7.2377,0;6.7973,7.5772,0;2.1639,5.0215,0;10.0478,6.3797,0;3.8408,7.0679,0;7.7828,7.747,0;1.1784,4.8517,0;11.0333,6.5494,0;.8327,3.9134,0;11.673,5.7809,0;;13.2874,2.9482,0;-6.2943,.8339,0;18.9399,5.8402,0;-.8675,.4975,0;13.9384,3.7073,0;-6.3031,1.8339,0;18.6135,6.7855,0;.8675,.4975,0;12.3035,3.1267,0;-5.4268,.3365,0;18.2888,5.0812,0;-5.4356,2.3417,0;17.6261,6.9737,0;-.8675,1.5027,0;13.6021,4.6545,0;.8675,1.5027,0;11.9671,4.074,0;-4.5592,.8443,0;17.3013,5.2694,0;3.2011,7.8365,0;8.1285,8.6854,0;.5387,5.6203,0;11.379,7.4878,0;-4.324,3.6932,0;16.1263,7.8754,0;-2.5903,1.1954,0;15.3284,4.9414,0;-.1528,3.7436,0;12.6585,5.9506,0;0,2.0104,0;12.6147,4.8427,0;-4.5592,1.8494,0;16.965,6.2166,0;1.1236,-1.3417,0;12.6776,1.3079,0;-6.8848,-.8135,0;20.0475,4.4854,0;-1.4629,-1.1481,0;15.0501,2.3557,0;-8.0241,1.5166,0;20.3415,7.0623,0;2.5912,.7997,0;10.578,2.8347,0;-4.2953,-.9985,0;17.6692,3.4445,0;-3.6887,4.4656,0;15.2693,8.3906,0;1.4725,3.1448,0;11.3273,4.8425,0;-3.5748,1.0198,0;16.3149,5.1054,0;4.8521,8.5603,0;6.3304,8.815,0;2.1898,6.3441,0;9.5809,7.6174,0;3.815,5.7453,0;8.2497,6.5093,0;5.1462,6.8534,0;6.6244,7.1081,0;2.4838,4.6372,0;9.8749,5.9105,0;-.321,-.3833,0;13.7182,2.6944,0;-6.7873,.9174,0;19.3765,6.0838,0;-1.36,.5838,0;14.3736,3.9534,0;-6.4774,2.3026,0;18.6209,7.2855,0;1.0376,.0273,0;12.3005,2.6267,0;-5.7467,-.0478,0;18.7188,4.8261,0;-5.76,2.7221,0;17.8045,7.4408,0;-1.0404,1.9719,0;13.608,5.1545,0;1.3597,1.4149,0;11.5326,3.8265,0;-4.3864,.3751,0;17.2954,4.7694,0;2.8168,7.5166,0;3.5854,8.1564,0;2.8812,8.2208,0;8.5977,8.5125,0;7.6593,8.8582,0;8.3013,9.1545,0;.1544,5.3004,0;.923,5.9402,0;.2188,6.0046,0;11.8482,7.3149,0;10.9098,7.6606,0;11.5518,7.9569,0;-4.7101,4.0109,0;-3.9378,3.3756,0;16.3839,8.3039,0;15.8687,7.4469,0;-2.5025,.7032,0;-2.6781,1.6877,0;15.4104,4.4482,0;15.2464,5.4347,0;.9521,-1.8113,0;12.9963,.9226,0;-7.3767,-.9027,0;20.541,4.5659,0;-1.9551,-1.2359,0;15.5434,2.4377,0;-8.3485,1.897,0;20.5199,7.5294,0;2.9122,.4164,0;10.4037,2.3661,0;-4.464,-1.4692,0;17.9857,3.0574,0;-3.8644,4.9337,0;15.2781,8.8906,0;
DuplicatesDB11874
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11874.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11874.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11874.sdf