CompChem-Database: details for selected entry

CHEMBL5191027_p7 (2533301)

FormulaC56H74FN6O9S
MW1026.3
InChIKeyAAWGAGSAHSPEKD-GSTUBAQYNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms147
Number_Heavy_Atoms73
Number_Rings7
Number_Bonds153
Rotat_Bonds31
Unbranched_Chain16
Chiral_Centers4
ONatoms15
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors10
Lipinski_HB_Donors4
Lipinski_HB_Acceptors15
Lipinski_Violations3
XLogP30
XLogP6.81
logP7.4577
PSA215.52
MR287.236
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-226.03047
PM7_Total_Energy_ev-12288.62776
PM7_Electronic_Energy_ev-186768.4136
PM7_Dipole_Debye24.10318
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.336
PM7_LUMO_Energy_ev-2.817
PM7_COSMO_Area_square_ang815.55
PM7_COSMO_Volue_cubic_ang1302.45
PM7_Electron_Affinity_ev2.817
PM7_Ionization_Energy_ev10.336
PM7_Energy_Gap_ev7.519
PM7_Global_Hardness_ev3.7595
PM7_Global_Softness_ev0.26599281819390874
PM7_Chemical_Potential_ev-6.5765
PM7_Electronigativity_ev6.5765
PM7_Back_Donation_Energy_ev-0.939875
PM7_Electrophilicity_ev5.752141541428381
OPENEYE_Name2-[2-[2-[2-[2-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]ammonium
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)[NH2+]CCOCCOCCOCCOCCOc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)O
Canonical_SMILESO[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)[NH2+]CCOCCOCCOCCOCCOc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI1/C56H73FN6O9S/c1-37(40-10-12-41(13-11-40)47-20-21-58-49-19-14-43(57)32-48(47)49)53(65)62-44-15-17-46(18-16-44)72-31-30-71-29-28-70-27-26-69-25-24-68-23-22-59-52(56(3,4)5)55(67)63-35-45(64)33-50(63)54(66)60-34-39-6-8-42(9-7-39)51-38(2)61-36-73-51/h6-9,14-21,32,36-37,40-41,45,50,52,59,64H,10-13,22-31,33-35H2,1-5H3,(H,60,66)(H,62,65)/p+1/fC56H74FN6O9S/h59-60,62H/q+1
InChI_3D1S/C56H73FN6O9S/c1-37(40-10-12-41(13-11-40)47-20-21-58-49-19-14-43(57)32-48(47)49)53(65)62-44-15-17-46(18-16-44)72-31-30-71-29-28-70-27-26-69-25-24-68-23-22-59-52(56(3,4)5)55(67)63-35-45(64)33-50(63)54(66)60-34-39-6-8-42(9-7-39)51-38(2)61-36-73-51/h6-9,14-21,32,36-37,40-41,45,50,52,59,64H,10-13,22-31,33-35H2,1-5H3,(H,60,66)(H,62,65)/p+1/t37-,40-,41+,45-,50+,52-/m1/s1
AuxInfo1/1/N:39,38,40,41,42,3,4,1,2,30,31,28,29,10,6,7,8,9,5,11,13,44,45,48,49,52,53,51,50,47,46,12,32,43,33,14,55,24,18,36,34,16,22,20,37,21,17,15,19,35,23,54,27,25,26,56,72,57,62,61,58,60,59,66,65,63,64,68,70,71,69,67,73/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d6;s7;d5;;;d11;;s12;s1d2;s11d15;s3d4;s5s15;s6d7;s8d9;s10d12;s16;d23;;;;;;s28;s29;;;s17s28s29;s25s32;s30s31;s32s33;s24;;;;;s18;;s44;;s46;;s48;;s50;;s52;s26;s27s36s39;s40s41s42s54;s13d19;d14s24;s26s33s35;s20s27;s25s43;s44s54;d25;d26;d27;s37;s21s46;s45s48;s47s50;s49s52;s51s53;s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s55;s60;s61;s62;s66;s62;/rC:12.9753,-10.8968,0;13.6641,-12.4892,0;13.8979,-10.4978,0;14.5867,-12.0902,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;7.8492,-7.3212,0;7.864,-5.5863,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;10.7298,-13.3579,0;1.7371,0,0;12.8631,-11.8905,0;2.6039,-.5053,0;14.7083,-11.0924,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;;11.9453,-12.2875,0;11.0861,-11.7757,0;17.3466,-10.8948,0;19.7745,-8.6174,0;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;19.2497,-11.1549,0;20.5725,-10.2163,0;2.5941,-2.2553,0;18.9528,-10.2,0;3.8763,-3.8038,0;20.2512,-11.1649,0;10.9939,-10.78,0;3.8529,-6.5537,0;22.3853,-7.1396,0;21.0224,-6.7619,0;22.0076,-8.5024,0;15.6261,-10.6954,0;19.6595,-6.3843,0;19.1669,-5.5141,0;9.8568,-7.3368,0;10.3495,-8.2071,0;18.1817,-3.7736,0;17.3115,-4.2662,0;12.09,-7.2218,0;12.9602,-6.7292,0;15.571,-5.2514,0;14.7007,-5.744,0;20.6448,-8.1248,0;3.8614,-5.5537,0;21.515,-7.6322,0;2.6125,1.5125,0;10.3346,-12.4375,0;19.766,-9.6174,0;5.354,-6.4324,0;16.5439,-10.2984,0;20.1522,-7.2546,0;17.2315,-11.8881,0;18.9128,-8.1101,0;5.3687,-4.7005,0;21.9586,-11.5487,0;9.3642,-6.4666,0;18.6743,-4.6438,0;11.2197,-7.7145,0;16.4412,-4.7588,0;13.8305,-6.2366,0;-.8653,-.5013,0;11.7299,-13.2643,0;12.5735,-10.5992,0;13.6058,-12.9858,0;13.954,-10.0009,0;14.9872,-12.3896,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;8.0942,-7.7571,0;8.1164,-5.1547,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;10.4745,-13.7878,0;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;19.2966,-11.6527,0;18.7595,-11.2531,0;20.8273,-9.7861,0;21.0269,-10.425,0;2.1024,-2.1648,0;18.7066,-9.7649,0;4.3683,-3.8928,0;20.1935,-11.6616,0;10.496,-10.8261,0;11.4918,-10.7339,0;10.9478,-10.2821,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;22.6316,-7.5747,0;22.139,-6.7045,0;22.8204,-6.8933,0;21.4575,-6.5156,0;20.5873,-7.0082,0;20.7761,-6.3268,0;21.5725,-8.7487,0;22.4428,-8.2561,0;22.2539,-8.9376,0;15.4276,-10.2365,0;15.8246,-11.1543,0;19.2244,-6.6306,0;20.0947,-6.138,0;19.6021,-5.2678,0;18.7318,-5.7604,0;10.292,-7.0905,0;9.4217,-7.5831,0;10.5958,-8.6422,0;9.9143,-8.4534,0;18.6168,-3.5273,0;17.9354,-3.3384,0;17.0651,-3.831,0;17.5578,-4.7013,0;11.8437,-6.7867,0;12.3363,-7.657,0;13.2065,-7.1644,0;12.7139,-6.2941,0;15.8173,-5.6865,0;15.3246,-4.8163,0;14.4544,-5.3089,0;14.947,-6.1791,0;20.8911,-8.5599,0;3.3614,-5.5494,0;5.1003,-6.8633,0;16.6015,-9.8018,0;19.717,-7.5009,0;22.1076,-12.026,0;20.5873,-7.0083,0;
DuplicatesCHEMBL5191027_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191027_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191027_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191027_p7.sdf