CompChem-Database: details for selected entry

CHEMBL5189705 (2531810)

FormulaC51H66N2O13
MW915.09
InChIKeySWAQHIIDTBWGAI-JDVNFPLTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms66
Number_Rings4
Number_Bonds135
Rotat_Bonds26
Unbranched_Chain5
Chiral_Centers11
ONatoms15
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors12
Lipinski_HB_Donors6
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP6.03
logP4.9897
PSA223.31
MR250.909
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-444.78827
PM7_Total_Energy_ev-11364.24062
PM7_Electronic_Energy_ev-139672.26063
PM7_Dipole_Debye2.43477
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.676
PM7_LUMO_Energy_ev-0.903
PM7_COSMO_Area_square_ang892.24
PM7_COSMO_Volue_cubic_ang1162.93
PM7_Electron_Affinity_ev0.903
PM7_Ionization_Energy_ev8.676
PM7_Energy_Gap_ev7.773
PM7_Global_Hardness_ev3.8865
PM7_Global_Softness_ev0.2573009134182426
PM7_Chemical_Potential_ev-4.7895
PM7_Electronigativity_ev4.7895
PM7_Back_Donation_Energy_ev-0.971625
PM7_Electrophilicity_ev2.9511527402547277
OPENEYE_Name[3-[(2~{E},4~{E},6~{E})-7-[(2~{R},3~{R},4~{S},5~{S})-3,4-dihydroxy-5-[(1~{R},2~{S},3~{E},5~{E})-2-methoxy-1,3-dimethyl-7-[[(2~{S})-2-[(2~{R},3~{R},4~{R},6~{S})-2,3,4-trihydroxy-5,5-dimethyl-6-[(1~{E},3~{Z})-penta-1,3-dienyl]tetrahydropyran-2-yl]butanoyl]amino]hepta-3,5-dienyl]tetrahydrofuran-2-yl]-2-methyl-hepta-2,4,6-trienoyl]-1-methyl-2-oxo-4-pyridyl] benzoate
SMILESc1ccc(cc1)C(=O)Oc2ccn(c(=O)c2C(=O)C(=CC=CC=CC3C(C(C(O3)C(C)C(C(=CC=CCNC(=O)C(C4(C(C(C(C(O4)C=CC=CC)(C)C)O)O)O)CC)C)OC)O)O)C)C
Canonical_SMILESC/C=CC=C[C@@H]1O[C@](O)([C@@H](C(=O)NC/C=C/C=C(/[C@H]([C@H]([C@@H]2O[C@@H]([C@@H]([C@@H]2O)O)/C=C/C=C/C=C(/C(=O)c2c(ccn(c2=O)C)OC(=O)c2ccccc2)C)C)OC)C)CC)[C@@H]([C@@H](C1(C)C)O)O
InChI1/C51H66N2O13/c1-10-12-15-27-38-50(6,7)45(57)46(58)51(62,66-38)35(11-2)47(59)52-29-21-20-23-32(4)43(63-9)33(5)44-42(56)41(55)37(64-44)26-19-13-16-22-31(3)40(54)39-36(28-30-53(8)48(39)60)65-49(61)34-24-17-14-18-25-34/h10,12-28,30,33,35,37-38,41-46,55-58,62H,11,29H2,1-9H3,(H,52,59)/f/h52H
InChI_3D1S/C51H66N2O13/c1-10-12-15-27-38-50(6,7)45(57)46(58)51(62,66-38)35(11-2)47(59)52-29-21-20-23-32(4)43(63-9)33(5)44-42(56)41(55)37(64-44)26-19-13-16-22-31(3)40(54)39-36(28-30-53(8)48(39)60)65-49(61)34-24-17-14-18-25-34/h10,12-28,30,33,35,37-38,41-46,55-58,62H,11,29H2,1-9H3,(H,52,59)/b12-10-,16-13+,21-20+,26-19+,27-15+,31-22+,32-23+/t33-,35-,37-,38+,41+,42+,43-,44+,45+,46-,51-/m1/s1
AuxInfo1/1/N:38,43,39,40,44,41,42,45,46,22,48,16,12,1,15,13,2,3,14,17,23,18,19,4,5,20,21,7,47,8,26,27,51,6,50,10,29,30,9,25,31,32,49,35,33,34,28,11,24,36,37,53,52,56,60,61,62,63,57,54,55,64,66,58,65,59/E:(6,7)(17,18)(24,25)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7d9;s9;;w12;s12;;s15;;s13;s17;w14;w15;w16;w17;s6;s9;w18s25;w19;;s20;s21;s29;s31;;s33;s32;s30s33;s34;s22;s26;s27;s36;s36;;;;;s23;s43;s27;s28s37s48;s35s44s49;s8s11s45;s28s47;d11;d24;d25;d28;s29s35;s30s37;s31;s32;s33;s34;s37;s10s24;s46s49;s1;s2;s3;s4;s5;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s29;s30;s31;s32;s33;s34;s35;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s50;s51;s53;s60;s61;s62;s63;s64;/rC:-.866,-4.5104,0;.0015,-4.0129,0;-1.7335,-4.0129,0;.0015,-3.0077,0;-1.7335,-3.0077,0;-.866,-2.5,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;4.9777,-1.8835,0;4.1124,-1.3822,0;5.8444,-1.3847,0;21.5007,-1.6349,0;22.3143,-1.0535,0;13.3934,-1.4681,0;4.1138,-.3822,0;12.4806,-1.0596,0;6.7097,-1.886,0;21.5975,-2.6302,0;22.2176,-.0582,0;14.2035,-.8818,0;-.866,-1.5,0;2.3818,-.3797,0;3.2485,.119,0;12.378,-.0649,0;16.8392,-1.1126,0;8.2265,-1.0132,0;20.7839,-3.2117,0;8.6301,-1.9281,0;9.6262,-1.8242,0;19.2215,-3.9663,0;18.784,-3.0671,0;9.8376,-.8452,0;20.2186,-4.0428,0;19.3493,-2.2359,0;21.3072,.3557,0;3.25,1.119,0;13.1881,.5214,0;21.8138,-4.7624,0;19.7853,-5.7384,0;18.5689,.3045,0;9.6397,1.1606,0;0,3.0104,0;12.2822,2.1692,0;15.1163,-1.2903,0;18.1604,-.6083,0;11.4652,.3436,0;17.7519,-1.5211,0;10.5525,.7521,0;0,2.0104,0;16.029,-1.6988,0;1.735,2.0001,0;-1.7321,-1,0;2.3803,-1.3797,0;16.7366,-.1179,0;8.9682,-.3419,0;20.3521,-2.304,0;8.991,-3.6405,0;10.6204,-1.9312,0;19.3212,-4.9613,0;17.3662,-4.0929,0;19.5912,-1.2656,0;0,-1,0;11.8737,1.2564,0;-.866,-5.0104,0;.4341,-4.2635,0;-2.1662,-4.2635,0;.4352,-2.759,0;-2.1673,-2.759,0;-1.3001,.2469,0;-1.3012,1.7514,0;4.9769,-2.3835,0;3.679,-1.6316,0;5.8451,-.8847,0;21.0456,-1.428,0;22.7695,-1.2604,0;13.4447,-1.9654,0;4.5472,-.1328,0;12.0755,-1.3527,0;6.709,-2.386,0;22.0526,-2.8372,0;22.6244,.2325,0;14.1522,-.3845,0;7.9324,-.6088,0;21.1415,-3.5611,0;8.1541,-2.0813,0;9.6253,-2.3242,0;18.7404,-4.1027,0;18.4253,-2.7187,0;10.3127,-1.001,0;21.5142,.8109,0;21.1003,-.0995,0;20.8521,.5626,0;3.75,1.1183,0;2.75,1.1198,0;3.2507,1.619,0;13.4812,.1163,0;12.895,.9264,0;13.5932,.8145,0;22.0194,-4.3066,0;21.6082,-5.2182,0;22.2696,-4.968,0;20.2698,-5.8622,0;19.3009,-5.6146,0;19.6615,-6.2228,0;19.0253,.1002,0;18.1125,.5087,0;18.7732,.7609,0;9.4354,.7042,0;9.8439,1.617,0;9.1833,1.3648,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;12.7386,1.9649,0;11.8258,2.3734,0;12.4864,2.6255,0;15.3205,-.8339,0;14.912,-1.7467,0;18.6168,-.8125,0;17.7041,-.404,0;11.261,-.1128,0;17.5477,-1.9774,0;10.7567,1.2085,0;16.0804,-2.1962,0;8.6188,-3.9744,0;10.8227,-2.3885,0;18.9152,-5.2533,0;16.9098,-3.8887,0;20.0718,-1.1278,0;
DuplicatesCHEMBL5189705
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189705.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189705.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189705.sdf