CompChem-Database: details for selected entry

CHEMBL5189236 (2531298)

FormulaC58H69F2N7O9S
MW1078.28
InChIKeyDOBIPWNKTQMCLC-BCSJPUJPNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms77
Number_Rings9
Number_Bonds154
Rotat_Bonds27
Unbranched_Chain6
Chiral_Centers4
ONatoms16
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors9
Lipinski_HB_Donors4
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP5.82
logP8.7713
PSA229.86
MR297.094
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-331.91694
PM7_Total_Energy_ev-13123.40735
PM7_Electronic_Energy_ev-187200.18239
PM7_Dipole_Debye7.84098
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.771
PM7_LUMO_Energy_ev-1.253
PM7_COSMO_Area_square_ang934.5
PM7_COSMO_Volue_cubic_ang1320.22
PM7_Electron_Affinity_ev1.253
PM7_Ionization_Energy_ev8.771
PM7_Energy_Gap_ev7.518
PM7_Global_Hardness_ev3.759
PM7_Global_Softness_ev0.26602819898909286
PM7_Chemical_Potential_ev-5.012
PM7_Electronigativity_ev5.012
PM7_Back_Donation_Energy_ev-0.93975
PM7_Electrophilicity_ev3.3413333333333335
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethyl-butanoyl]-~{N}-[[2-[2-[3-[3-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]azetidin-1-yl]-3-oxo-propoxy]ethoxy]-4-(4-methylthiazol-5-yl)phenyl]methyl]-4-hydroxy-pyrrolidine-2-carboxamide
SMILESc1cc(c(cc1c2c(ncs2)C)OCCOCCC(=O)N3CC(C3)Oc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)CNC(=O)C8CC(CN8C(=O)C(C(C)(C)C)NC(=O)C9(CC9)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(cc1OCCOCCC(=O)N1C[C@H](C1)Oc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C)c1scnc1C
InChI1/C58H69F2N7O9S/c1-34(36-6-8-37(9-7-36)45-18-22-61-47-17-12-40(59)27-46(45)47)53(70)64-41-13-15-43(16-14-41)76-44-31-66(32-44)50(69)19-23-74-24-25-75-49-26-38(51-35(2)63-33-77-51)10-11-39(49)29-62-54(71)48-28-42(68)30-67(48)55(72)52(57(3,4)5)65-56(73)58(60)20-21-58/h10-18,22,26-27,33-34,36-37,42,44,48,52,68H,6-9,19-21,23-25,28-32H2,1-5H3,(H,62,71)(H,64,70)(H,65,73)/f/h62,64-65H
InChI_3D1S/C58H69F2N7O9S/c1-34(36-6-8-37(9-7-36)45-18-22-61-47-17-12-40(59)27-46(45)47)53(70)64-41-13-15-43(16-14-41)76-44-31-66(32-44)50(69)19-23-74-24-25-75-49-26-38(51-35(2)63-33-77-51)10-11-39(49)29-62-54(71)48-28-42(68)30-67(48)55(72)52(57(3,4)5)65-56(73)58(60)20-21-58/h10-18,22,26-27,33-34,36-37,42,44,48,52,68H,6-9,19-21,23-25,28-32H2,1-5H3,(H,62,71)(H,64,70)(H,65,73)/t34-,36-,37+,42-,48+,52-/m1/s1
AuxInfo1/1/N:47,46,48,49,50,32,33,30,31,1,2,8,4,5,6,7,3,9,52,34,35,12,53,55,54,11,10,36,51,39,37,38,13,57,24,42,40,15,17,22,19,43,20,44,16,14,18,41,21,27,23,56,29,25,28,26,58,45,75,76,59,64,60,63,65,61,62,71,68,70,66,69,67,74,73,72,77/E:(3,4,5)(6,7)(8,9)(13,14)(15,16)(20,21)(31,32)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;d3;;;;d9;;s10;s1d11;s9d14;s2;s3s14;s4d5;s6d7;s11d17;s8d10;s15;d23;;;;;;;;s30;s31;;s34;;;;;s16s30s31;s25s36;s32s33;s36s39;s37s38;s26s34s35;s24;;;;;s17;s27;s52;;s54;s28;s29s42s47;s48s49s50s56;s12d18;d13s24;s27s37s38;s28s39s41;s19s29;s25s51;s26s56;d25;d26;d27;d28;d29;s43;s20s44;s21s54;s53s55;s22;s45;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s57;s63;s64;s65;s71;/rC:15.6112,-12.1796,0;16.58,-11.9318,0;.8707,1.5185,0;6.8588,-5.5777,0;6.844,-7.3127,0;7.864,-5.5863,0;7.8492,-7.3212,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;15.1764,-10.4998,0;3.4848,1.0014,0;12.5754,-12.5924,0;1.7371,0,0;14.908,-11.4685,0;2.6039,-.5053,0;16.8484,-10.9631,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;16.148,-10.2422,0;;13.9403,-11.7205,0;13.1695,-11.0833,0;19.485,-11.1828,0;23.146,-12.9634,0;12.2087,-4.9999,0;22.7989,-11.498,0;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;22.3376,-14.2671,0;23.0831,-14.9337,0;20.831,-9.8124,0;10.3789,-4.7432,0;10.7333,-6.1121,0;22.4515,-9.7451,0;2.5941,-2.2553,0;21.1805,-10.7492,0;3.8763,-3.8038,0;21.6168,-9.1916,0;9.8716,-5.6048,0;23.289,-13.9532,0;13.2306,-10.0852,0;3.8529,-6.5537,0;25.7681,-11.069,0;24.6354,-10.2223,0;24.9214,-12.2017,0;17.8173,-10.7153,0;12.9097,-5.713,0;13.6108,-6.4261,0;15.714,-8.5654,0;15.0129,-7.8523,0;23.7886,-11.355,0;3.8614,-5.5537,0;24.7784,-11.212,0;2.6125,1.5125,0;12.3256,-11.6225,0;11.2406,-5.2505,0;22.1802,-10.7124,0;5.354,-6.4324,0;18.7861,-10.4676,0;23.9316,-12.3447,0;19.2152,-12.1457,0;22.2174,-12.5924,0;12.4757,-4.0362,0;22.4279,-12.4266,0;5.3687,-4.7005,0;22.7323,-7.8431,0;9.3642,-6.4666,0;16.415,-9.2785,0;14.3118,-7.1392,0;-.8653,-.5013,0;24.2885,-13.9849,0;13.5781,-12.6528,0;15.4777,-12.6614,0;16.93,-12.2888,0;.8707,2.0185,0;6.6119,-5.143,0;6.5897,-7.7432,0;8.1164,-5.1547,0;8.0942,-7.7571,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;14.8249,-10.1443,0;3.9191,1.2491,0;12.2574,-12.9782,0;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;21.9448,-14.5765,0;22.101,-13.8267,0;23.5472,-15.1197,0;22.8194,-15.3585,0;20.5634,-9.39,0;20.3832,-10.0348,0;9.948,-4.4895,0;10.6326,-4.3123,0;11.1641,-6.3658,0;10.4796,-6.543,0;22.9163,-9.9294,0;22.6831,-9.302,0;2.1024,-2.1648,0;21.252,-11.2441,0;4.3683,-3.8928,0;21.2673,-8.834,0;9.4407,-5.3512,0;12.7315,-10.0546,0;13.7297,-10.1157,0;13.2612,-9.5861,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;25.8396,-11.5639,0;25.6966,-10.5742,0;26.2629,-10.9975,0;25.1302,-10.1508,0;24.1405,-10.2938,0;24.5639,-9.7274,0;24.4265,-12.2732,0;25.4162,-12.1302,0;24.9929,-12.6966,0;17.9411,-11.1998,0;17.6934,-10.2309,0;13.2663,-5.3625,0;12.5532,-6.0635,0;13.9673,-6.0756,0;13.2542,-6.7766,0;16.0705,-8.2148,0;15.3574,-8.9159,0;14.6564,-8.2028,0;15.3695,-7.5017,0;23.7171,-10.8602,0;3.3614,-5.5494,0;5.1003,-6.8633,0;18.921,-9.9862,0;24.3959,-12.5303,0;22.558,-7.3745,0;
DuplicatesCHEMBL5189236
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189236.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189236.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189236.sdf