CompChem-Database: details for selected entry

CHEMBL5199925 (2542917)

FormulaC59H73ClF2N6O7S
MW1083.77
InChIKeyWRTIRSJEMCOERY-YYZMOKPRNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms76
Number_Rings8
Number_Bonds156
Rotat_Bonds29
Unbranched_Chain11
Chiral_Centers4
ONatoms13
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors4
OpenEye_HB_Acceptors7
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP10.95
logP12.6
PSA200.32
MR300.929
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-336.53686
PM7_Total_Energy_ev-12792.54472
PM7_Electronic_Energy_ev-195235.25157
PM7_Dipole_Debye6.1378
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.926
PM7_LUMO_Energy_ev-1.468
PM7_COSMO_Area_square_ang866.35
PM7_COSMO_Volue_cubic_ang1362.25
PM7_Electron_Affinity_ev1.468
PM7_Ionization_Energy_ev8.926
PM7_Energy_Gap_ev7.458
PM7_Global_Hardness_ev3.729
PM7_Global_Softness_ev0.2681684097613301
PM7_Chemical_Potential_ev-5.197
PM7_Electronigativity_ev5.197
PM7_Back_Donation_Energy_ev-0.93225
PM7_Electrophilicity_ev3.6214546795387506
OPENEYE_Name(2~{S},4~{R})-~{N}-[[2-[9-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]nonoxy]-4-(4-methylthiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethyl-butanoyl]-4-hydroxy-pyrrolidine-2-carboxamide
SMILESc1cc(c(cc1c2c(ncs2)C)OCCCCCCCCCOc3cc(ccc3Cl)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)CNC(=O)C7CC(CN7C(=O)C(C(C)(C)C)NC(=O)C8(CC8)F)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)C1(F)CC1)C(=O)NCc1ccc(cc1OCCCCCCCCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C)c1scnc1C
InChI1/C59H73ClF2N6O7S/c1-36(38-13-15-39(16-14-38)45-23-26-63-48-22-19-42(61)30-46(45)48)54(70)66-43-20-21-47(60)51(31-43)75-28-12-10-8-6-7-9-11-27-74-50-29-40(52-37(2)65-35-76-52)17-18-41(50)33-64-55(71)49-32-44(69)34-68(49)56(72)53(58(3,4)5)67-57(73)59(62)24-25-59/h17-23,26,29-31,35-36,38-39,44,49,53,69H,6-16,24-25,27-28,32-34H2,1-5H3,(H,64,71)(H,66,70)(H,67,73)/f/h64,66-67H
InChI_3D1S/C59H73ClF2N6O7S/c1-36(38-13-15-39(16-14-38)45-23-26-63-48-22-19-42(61)30-46(45)48)54(70)66-43-20-21-47(60)51(31-43)75-28-12-10-8-6-7-9-11-27-74-50-29-40(52-37(2)65-35-76-52)17-18-41(50)33-64-55(71)49-32-44(69)34-68(49)56(72)53(58(3,4)5)67-57(73)59(62)24-25-59/h17-23,26,29-31,35-36,38-39,44,49,53,69H,6-16,24-25,27-28,32-34H2,1-5H3,(H,64,71)(H,66,70)(H,67,73)/t36-,38-,39+,44-,49+,53-/m1/s1
AuxInfo1/1/N:43,42,44,45,46,48,49,50,51,52,53,54,31,32,29,30,1,2,5,4,6,3,7,33,34,11,55,56,9,8,10,35,47,36,12,58,24,39,37,14,16,21,18,40,15,13,22,17,38,19,20,23,57,28,25,27,26,59,41,76,73,74,60,64,61,63,65,62,70,69,66,68,67,71,72,75/E:(3,4,5)(13,14)(15,16)(24,25)/F:m/E:m/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;;d7;;s8;s1d9;s7d13;s2;s3s13;s4d10;s9d16;s10;s5d8;s6d20;s14;d23;;;;;;;s29;s30;;s33;;;s15s29s30;s25s35;s31s32;s35s36;s26s33s34;s24;;;;;s16;;s48;s48;s49;s50;s51;s52;s53;s54;s27;s28s39s43;s44s45s46s57;s11d17;d12s24;s27s36s38;s18s28;s25s47;s26s57;d25;d26;d27;d28;s40;s19s55;s20s56;s21;s41;s12s23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s58;s63;s64;s65;s70;/rC:19.8138,-10.9317,0;20.3262,-10.0729,0;.8707,1.5185,0;6.8588,-5.5777,0;0,1.0089,0;7.864,-5.5863,0;3.4805,-.0073,0;.8707,-.4993,0;18.3212,-10.0469,0;6.844,-7.3127,0;3.4848,1.0014,0;17.952,-13.3647,0;1.7371,0,0;18.8138,-10.9231,0;2.6039,-.5053,0;19.8336,-9.1967,0;1.7414,1.0089,0;6.3539,-6.441,0;18.8286,-9.1792,0;7.8492,-7.3212,0;;8.3643,-6.4581,0;18.3052,-11.7841,0;17.3094,-11.8756,0;21.8584,-7.4936,0;21.1896,-3.4779,0;22.4963,-4.2265,0;4.8614,-5.5622,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;19.7101,-3.8832,0;19.2825,-2.9792,0;23.5543,-6.5918,0;24.0786,-5.0569,0;2.5941,-2.2553,0;22.7551,-5.9908,0;3.8763,-3.8038,0;24.3726,-6.0144,0;20.2811,-3.06,0;16.649,-11.1247,0;3.8529,-6.5537,0;23.7501,-1.501,0;24.2406,-2.8275,0;22.4237,-1.9916,0;20.3461,-8.3379,0;13.3389,-8.2502,0;14.3389,-8.2617,0;12.339,-8.2388,0;15.3388,-8.2731,0;11.3391,-8.2273,0;16.3387,-8.2846,0;10.3391,-8.2158,0;17.3387,-8.2961,0;9.3392,-8.2044,0;22.9142,-3.318,0;3.8614,-5.5537,0;23.3322,-2.4095,0;2.6125,1.5125,0;17.091,-12.8529,0;23.0741,-5.0427,0;5.354,-6.4324,0;20.8585,-7.4792,0;22.0058,-2.9001,0;22.3459,-8.3667,0;21.2819,-4.4736,0;21.5006,-4.3188,0;5.3687,-4.7005,0;25.9821,-5.3273,0;18.3386,-8.3075,0;8.3393,-8.1929,0;-.8653,-.5013,0;20.5342,-2.0925,0;18.7056,-12.7007,0;9.3642,-6.4666,0;20.0588,-11.3675,0;20.8262,-10.0793,0;.8707,2.0185,0;6.6119,-5.143,0;-.4338,1.2576,0;8.1164,-5.1547,0;3.9121,-.2597,0;.8712,-.9993,0;17.8213,-10.0426,0;6.5897,-7.7432,0;3.9191,1.2491,0;17.9984,-13.8626,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;19.302,-4.1721,0;20.0653,-4.235,0;19.2358,-2.4814,0;18.8003,-3.1115,0;23.8834,-6.9682,0;23.214,-6.9581,0;24.0337,-4.5589,0;24.5692,-4.9606,0;2.1024,-2.1648,0;22.3009,-5.7818,0;4.3683,-3.8928,0;24.6163,-6.451,0;16.2735,-11.4549,0;17.0244,-10.7945,0;16.3188,-10.7492,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;23.2959,-1.2921,0;24.2043,-1.71,0;23.9591,-1.0468,0;24.4496,-2.3732,0;24.0317,-3.2817,0;24.6949,-3.0364,0;22.2147,-2.4458,0;22.6326,-1.5374,0;21.9694,-1.7826,0;20.7754,-8.5941,0;19.9167,-8.0817,0;13.3332,-8.7502,0;13.3447,-7.7502,0;14.3446,-7.7617,0;14.3331,-8.7616,0;12.3333,-8.7387,0;12.3447,-7.7388,0;15.3445,-7.7732,0;15.3331,-8.7731,0;11.3333,-8.7273,0;11.3448,-7.7273,0;16.3445,-7.7846,0;16.333,-8.7846,0;10.3334,-8.7158,0;10.3449,-7.7159,0;17.3444,-7.7961,0;17.3329,-8.796,0;9.3335,-8.7043,0;9.3449,-7.7044,0;23.3685,-3.527,0;3.3614,-5.5494,0;5.1003,-6.8633,0;20.6148,-7.0426,0;21.9596,-2.4022,0;26.382,-5.6274,0;
DuplicatesCHEMBL5199925
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199925.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199925.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199925.sdf