CompChem-Database: details for selected entry

CHEMBL5196036 (2538797)

FormulaC56H78N8O13S2
MW1135.4
InChIKeyGXUKQNHVGSQLDF-GZSHCGPZNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms79
Number_Rings6
Number_Bonds162
Rotat_Bonds38
Unbranched_Chain15
Chiral_Centers6
ONatoms21
HB_Donor6
HB_Acceptor10
OpenEye_HB_Donors6
OpenEye_HB_Acceptors15
Lipinski_HB_Donors6
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP2.26
logP4.9908
PSA325.89
MR305.317
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-486.47932
PM7_Total_Energy_ev-13613.70283
PM7_Electronic_Energy_ev-215995.81703
PM7_Dipole_Debye9.03822
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.995
PM7_LUMO_Energy_ev-0.693
PM7_COSMO_Area_square_ang953.82
PM7_COSMO_Volue_cubic_ang1436.69
PM7_Electron_Affinity_ev0.693
PM7_Ionization_Energy_ev8.995
PM7_Energy_Gap_ev8.302
PM7_Global_Hardness_ev4.151
PM7_Global_Softness_ev0.2409058058299205
PM7_Chemical_Potential_ev-4.844
PM7_Electronigativity_ev4.844
PM7_Back_Donation_Energy_ev-1.03775
PM7_Electrophilicity_ev2.8263473861720065
OPENEYE_Name(2~{S},4~{S})-4-hydroxy-1-[(2~{S})-2-[[2-[2-[2-[2-[2-[2-[[(1~{S})-1-[(2~{S},4~{S})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-2-oxo-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCOCCOCCOCC(=O)NC(C(=O)N4CC(CC4C(=O)NCc5ccc(cc5)c6c(ncs6)C)O)C(C)(C)C)O
Canonical_SMILESO[C@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C56H78N8O13S2/c1-35-47(78-33-59-35)39-13-9-37(10-14-39)27-57-51(69)43-25-41(65)29-63(43)53(71)49(55(3,4)5)61-45(67)31-76-23-21-74-19-17-73-18-20-75-22-24-77-32-46(68)62-50(56(6,7)8)54(72)64-30-42(66)26-44(64)52(70)58-28-38-11-15-40(16-12-38)48-36(2)60-34-79-48/h9-16,33-34,41-44,49-50,65-66H,17-32H2,1-8H3,(H,57,69)(H,58,70)(H,61,67)(H,62,68)/f/h57-58,61-62H
InChI_3D1S/C56H78N8O13S2/c1-35-47(78-33-59-35)39-13-9-37(10-14-39)27-57-51(69)43-25-41(65)29-63(43)53(71)49(55(3,4)5)61-45(67)31-76-23-21-74-19-17-73-18-20-75-22-24-77-32-46(68)62-50(56(6,7)8)54(72)64-30-42(66)26-44(64)52(70)58-28-38-11-15-40(16-12-38)48-36(2)60-34-79-48/h9-16,33-34,41-44,49-50,65-66H,17-32H2,1-8H3,(H,57,69)(H,58,70)(H,61,67)(H,62,68)/t41-,42-,43-,44-,49+,50+/m0/s1
AuxInfo1/1/N:33,34,35,36,37,38,39,40,5,6,7,8,1,2,3,4,51,52,49,50,47,48,45,46,25,26,41,42,27,28,43,44,9,10,17,18,13,14,11,12,31,32,29,30,23,24,15,16,53,54,19,20,21,22,55,56,61,62,57,58,63,64,59,60,71,72,69,70,65,66,67,68,77,75,76,73,74,78,79/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)(69,70)(71,72)(74,75)(76,77)(78,79)/gE:(1,2)(3,4)/F:m/E:m/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;s5d6;s7d8;s11;s12;d15;d16;;;;;;;;;;;s19s25;s20s26;s25s27;s26s28;s17;s18;;;;;;;s13;s14;s23;s24;;;s45;s46;;;s49;s50;s21;s22;s35s36s37s53;s38s39s40s54;d9s17;d10s18;s21s27s29;s22s28s30;s19s41;s20s42;s23s53;s24s54;d19;d20;d21;d22;d23;d24;s31;s32;s43s45;s44s46;s47s49;s48s50;s51s52;s9s15;s10s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s61;s62;s63;s64;s71;s72;/rC:-1.9986,.589,0;-1.4631,2.2392,0;5.9141,-11.5919,0;4.2638,-11.0564,0;-2.9548,.8992,0;-2.4193,2.5495,0;6.2244,-10.6358,0;4.5741,-10.1003,0;1.3131,.9519,0;3.6758,-14.0595,0;-1.2577,1.2606,0;4.9354,-11.7974,0;-3.1699,1.8811,0;5.5559,-9.8851,0;-.3065,.9519,0;4.6268,-12.7485,0;;5.2174,-13.5555,0;-5.8152,1.8289,0;7.1513,-7.7745,0;-8.429,1.4929,0;7.0468,-4.4473,0;-8.8682,.0525,0;5.6063,-4.008,0;-6.3581,3.0504,0;8.6043,-6.5181,0;-7.9711,3.2203,0;8.7741,-4.9051,0;-6.7663,2.1376,0;7.6914,-6.1099,0;-7.103,3.7198,0;9.2737,-5.7732,0;-.5889,-.8082,0;6.2174,-13.5535,0;-11.365,2.1093,0;-10.1808,2.8825,0;-10.5917,.9252,0;7.6631,-1.5113,0;8.4364,-2.6954,0;6.479,-2.2845,0;-4.1211,2.1897,0;5.8646,-8.9339,0;-9.0737,-.9262,0;4.6276,-3.8025,0;-7.1164,-1.3371,0;2.6703,-3.3916,0;-6.1377,-1.5426,0;1.6916,-3.1862,0;-4.1804,-1.9535,0;-.2657,-2.7753,0;-3.2017,-2.1589,0;-1.2444,-2.5698,0;-9.4076,1.6984,0;7.2522,-3.4686,0;-10.3863,1.9038,0;7.4577,-2.49,0;1.0014,0,0;4.6294,-14.3662,0;-7.7617,2.2378,0;7.7916,-5.1145,0;-5.0723,2.4984,0;6.1732,-7.9828,0;-9.6131,.7197,0;6.2736,-3.2632,0;-5.6069,.8509,0;7.8207,-8.5174,0;-8.1175,.5427,0;6.0965,-4.7587,0;-7.918,.3639,0;5.9177,-4.9583,0;-8.1308,5.1362,0;10.6901,-4.7455,0;-8.095,-1.1317,0;3.649,-3.5971,0;-5.159,-1.748,0;.713,-2.9807,0;-2.223,-2.3644,0;.5007,1.5426,0;3.6747,-13.0551,0;-1.8938,.1001,0;-1.0912,2.5734,0;6.2483,-11.9638,0;3.775,-11.1612,0;-3.3252,.5634,0;-2.522,3.0388,0;6.7137,-10.5331,0;4.2383,-9.7298,0;1.7888,1.1058,0;3.2719,-14.3543,0;-6.0643,3.455,0;-5.9253,2.8001,0;9.0088,-6.812,0;8.3539,-6.9509,0;-8.4467,3.0658,0;-8.1742,3.6772,0;8.6196,-4.4296,0;9.231,-4.7021,0;-6.8691,1.6483,0;7.2021,-6.0071,0;-6.7315,4.0544,0;9.6083,-6.1447,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;6.2184,-14.0534,0;6.2163,-13.0535,0;6.7174,-13.5524,0;-11.4677,1.6199,0;-11.2622,2.5986,0;-11.8543,2.212,0;-10.6702,2.9852,0;-9.6915,2.7798,0;-10.0781,3.3718,0;-10.1024,.8224,0;-11.0811,1.0279,0;-10.6945,.4358,0;7.1738,-1.4086,0;8.1525,-1.614,0;7.7659,-1.022,0;8.5391,-2.2061,0;8.3336,-3.1847,0;8.9257,-2.7981,0;6.3763,-2.7738,0;6.5817,-1.7952,0;5.9897,-2.1818,0;-3.9668,2.6653,0;-4.2754,1.7141,0;6.3402,-9.0883,0;5.389,-8.7796,0;-9.1764,-1.4155,0;-9.563,-.8235,0;4.7304,-3.3132,0;4.5249,-4.2919,0;-7.2191,-1.8265,0;-7.0136,-.8478,0;2.773,-2.9023,0;2.5676,-3.881,0;-6.035,-1.0532,0;-6.2404,-2.0319,0;1.5889,-3.6755,0;1.7944,-2.6969,0;-4.2831,-2.4428,0;-4.0776,-1.4641,0;-.163,-2.2859,0;-.3684,-3.2646,0;-3.099,-1.6696,0;-3.3044,-2.6483,0;-1.3471,-3.0592,0;-1.1416,-2.0805,0;-9.3049,2.1877,0;7.7416,-3.5713,0;-5.1764,2.9874,0;5.8385,-7.6113,0;-10.0882,.564,0;6.1179,-2.788,0;-7.9271,5.5929,0;11.1467,-4.9491,0;
DuplicatesCHEMBL5196036
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196036.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196036.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196036.sdf