CompChem-Database: details for selected entry

CHEMBL5191950_p0 (2534303)

FormulaC77H96ClF3N10O10S4
MW1542.36
InChIKeyXPUIFJODPVPDNY-RNVZIEGINA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms201
Number_Heavy_Atoms105
Number_Rings10
Number_Bonds210
Rotat_Bonds35
Unbranched_Chain5
Chiral_Centers5
ONatoms20
HB_Donor5
HB_Acceptor11
OpenEye_HB_Donors5
OpenEye_HB_Acceptors13
Lipinski_HB_Donors5
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP12.14
logP15.8267
PSA321.37
MR427.096
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-474.29514
PM7_Total_Energy_ev-17941.28761
PM7_Electronic_Energy_ev-319964.26312
PM7_Dipole_Debye2.66551
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.528
PM7_LUMO_Energy_ev-1.3
PM7_COSMO_Area_square_ang1203.46
PM7_COSMO_Volue_cubic_ang1896.51
PM7_Electron_Affinity_ev1.3
PM7_Ionization_Energy_ev8.528
PM7_Energy_Gap_ev7.228
PM7_Global_Hardness_ev3.614
PM7_Global_Softness_ev0.27670171555063644
PM7_Chemical_Potential_ev-4.914
PM7_Electronigativity_ev4.914
PM7_Back_Donation_Energy_ev-0.9035
PM7_Electrophilicity_ev3.340812949640288
OPENEYE_Name(3~{R},5~{R})-1-[(2~{S})-2-[[7-[4-[(3~{R})-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethyl-cyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanyl-butyl]piperazin-1-yl]-7-oxo-heptanoyl]amino]-3,3-dimethyl-butanoyl]-5-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-3-carboxamide
SMILESc1ccc(cc1)SCC(CCN2CCN(CC2)C(=O)CCCCCC(=O)NC(C(=O)N3CC(CC3O)C(=O)NC(c4ccc(cc4)c5c(ncs5)C)C)C(C)(C)C)Nc6ccc(cc6S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c7ccc(cc7)N8CCN(CC8)CC9=C(CCC(C9)(C)C)c1ccc(cc1)Cl
Canonical_SMILESO=C(N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1O)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)CCCCCC(=O)N1CCN(CC1)CC[C@@H](Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)CC1=C(CCC(C1)(C)C)c1ccc(cc1)Cl)CSc1ccccc1
InChI1/C77H96ClF3N10O10S4/c1-51(53-18-20-55(21-19-53)70-52(2)82-50-103-70)83-72(95)57-44-69(94)91(48-57)74(97)71(75(3,4)5)85-67(92)16-12-9-13-17-68(93)90-42-36-87(37-43-90)35-33-60(49-102-62-14-10-8-11-15-62)84-65-31-30-63(45-66(65)104(98,99)77(79,80)81)105(100,101)86-73(96)56-24-28-61(29-25-56)89-40-38-88(39-41-89)47-58-46-76(6,7)34-32-64(58)54-22-26-59(78)27-23-54/h8,10-11,14-15,18-31,45,50-51,57,60,69,71,84,94H,9,12-13,16-17,32-44,46-49H2,1-7H3,(H,83,95)(H,85,92)(H,86,96)/f/h83,85-86H
InChI_3D1S/C77H96ClF3N10O10S4/c1-51(53-18-20-55(21-19-53)70-52(2)82-50-103-70)83-72(95)57-44-69(94)91(48-57)74(97)71(75(3,4)5)85-67(92)16-12-9-13-17-68(93)90-42-36-87(37-43-90)35-33-60(49-102-62-14-10-8-11-15-62)84-65-31-30-63(45-66(65)104(98,99)77(79,80)81)105(100,101)86-73(96)56-24-28-61(29-25-56)89-40-38-88(39-41-89)47-58-46-76(6,7)34-32-64(58)54-22-26-59(78)27-23-54/h8,10-11,14-15,18-31,45,50-51,57,60,69,71,84,94H,9,12-13,16-17,32-44,46-49H2,1-7H3,(H,83,95)(H,85,92)(H,86,96)/t51-,57+,60+,69+,71+/m0/s1
AuxInfo1/1/N:60,57,61,62,63,58,59,1,69,2,3,68,67,15,16,66,65,10,11,4,5,6,7,8,9,18,19,12,13,17,14,41,70,43,71,51,52,49,50,45,46,47,48,44,20,42,64,53,72,21,73,33,25,23,22,24,54,35,31,75,26,28,29,34,27,30,40,38,55,32,74,37,36,39,76,56,77,105,98,99,100,78,86,84,87,85,83,82,79,80,81,92,90,97,89,88,91,93,94,95,96,102,101,103,104/E:(3,4,5)(6,7)(10,11)(14,15)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(36,37)(38,39)(40,41)(42,43)(79,80,81)(98,99)(100,101)/F:m/E:m/CRV:104.6,105.6/rA:201cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOFFFSSSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;;;d4;s5;d8;s9;;s2;d3;d14;d6;s7;;;s4d5;s6d7;s8d9;s10d11;s12d13;s14;d15s16;s17d20;s20d27;s18d19;s22;d32;s23;d34;s24;;;;;s34;s35;s41;;;;;;s45;s46;s47;s48;;s37s44s53;s44;s42s43;s33;s56;s56;;;;;s35;s38;s40;s65;s66;s67s68;;s70;;s25s60;s39;s70s72;s61s62s63s74;;d21s33;s26s45s46;s38s47s48;s39s53s55;s49s50s64;s51s52s71;s27s75;s36;s37s73;s40s74;d36;d37;d38;d39;d40;;;;;s55;s77;s77;s77;s21s32;s28s72;s30s77d93d94;s29s85d95d96;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;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;s53;s54;s55;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60;s61;s61;s61;s62;s62;s62;s63;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s72;s73;s74;s75;s84;s85;s86;s87;s97;/rC:2.6269,-15.2621,0;1.7572,-14.7684,0;3.4922,-14.7607,0;-15.1673,-11.5187,0;-16.4478,-12.6893,0;4.1123,3.6379,0;3.2426,2.1367,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-14.489,-12.2606,0;-15.7696,-13.4312,0;-.0001,-2.0053,0;1.7349,-2.0053,0;.8711,-8.5093,0;1.7528,-13.7632,0;3.4877,-13.7556,0;.8667,-7.5093,0;4.9821,3.1341,0;4.1124,1.6328,0;-.8684,-7.5119,0;-17.4884,-9.5244,0;-16.1432,-11.7368,0;3.247,3.1367,0;.8674,-3.508,0;-14.7868,-13.2206,0;.8674,-1.4976,0;.0013,-9.0132,0;2.618,-13.2517,0;.0014,-7.008,0;-.8729,-8.517,0;4.9866,2.1289,0;-16.8179,-10.9987,0;-17.8113,-11.1138,0;1.7327,4.0139,0;.8674,3.5126,0;.8674,-4.508,0;-13.2331,-16.2037,0;-2.105,-16.4775,0;-9.6043,-16.6445,0;-8.1049,-16.5039,0;1.7371,5.0139,0;-.0024,4.0165,0;.8673,5.5178,0;-11.5465,-18.3597,0;;1.7348,0,0;-2.115,-14.7469,0;-.6088,-15.6076,0;0,1.0051,0;1.7348,1.0051,0;-1.6163,-13.8742,0;-.1101,-14.735,0;-11.3884,-16.7455,0;-12.0524,-17.4954,0;-10.5702,-18.1434,0;-.0069,5.0216,0;-18.3033,-11.9844,0;-1.7301,4.7168,0;-.5998,6.6681,0;-14.3441,-15.187,0;-9.6175,-13.6445,0;-10.6131,-14.6489,0;-8.6131,-14.6401,0;.8674,2.5126,0;-3.105,-16.4819,0;-7.1049,-16.4995,0;-4.105,-16.4863,0;-6.105,-16.4951,0;-5.105,-16.4907,0;.381,-12.1275,0;-.1152,-12.9958,0;1.7454,-11.7555,0;-13.606,-14.5123,0;-9.6087,-15.6445,0;.8772,-11.2593,0;-9.6131,-14.6445,0;-2.6035,-9.5195,0;-18.2259,-10.2022,0;.8674,-.4976,0;-1.6088,-15.6093,0;-10.4681,-17.1483,0;.8674,1.5126,0;-.6114,-13.864,0;.009,-10.7631,0;.0014,-5.008,0;-12.9313,-15.2504,0;-8.6087,-15.6401,0;1.7334,-5.008,0;-14.2097,-16.419,0;-1.6012,-17.3413,0;-8.7361,-17.1407,0;-8.6011,-17.3721,0;-1.2369,-9.8836,0;-2.2395,-8.153,0;1.0014,-6.008,0;-.9986,-6.008,0;-10.376,-19.8826,0;-3.4688,-10.0208,0;-3.1048,-8.6542,0;-2.1022,-10.3848,0;-16.6144,-10.0194,0;2.6136,-12.2517,0;-1.7382,-9.0183,0;.0014,-6.008,0;5.8519,1.6277,0;2.6291,-15.7621,0;1.3256,-15.0209,0;3.9259,-15.0095,0;-15.017,-11.0418,0;-16.9363,-12.7962,0;4.1123,4.1379,0;2.8089,1.8879,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-14.0011,-12.1515,0;-15.9219,-13.9075,0;-.4338,-1.7566,0;2.1686,-1.7566,0;1.3048,-8.758,0;1.3179,-13.5164,0;3.9204,-13.5049,0;1.2993,-7.2586,0;5.4148,3.3847,0;4.1102,1.1328,0;-1.3011,-7.2612,0;-17.5452,-9.0277,0;1.9092,5.4833,0;2.2292,4.9254,0;-.1732,3.5465,0;-.495,4.1021,0;.548,5.9025,0;1.19,5.8997,0;-12.0019,-18.5662,0;-11.3884,-18.834,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-2.496,-15.0706,0;-2.4997,-14.4275,0;-.1384,-15.777,0;-.6944,-16.1003,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.0872,-13.7062,0;-1.5335,-13.3811,0;.2727,-14.4134,0;.2737,-15.0554,0;-11.1415,-16.3107,0;-11.7952,-16.4547,0;-12.4549,-17.792,0;-10.0702,-18.1412,0;-18.7386,-11.7384,0;-17.868,-12.2304,0;-18.5493,-12.4197,0;-1.643,4.2245,0;-1.8172,5.2092,0;-2.2225,4.6297,0;-1.0702,6.4987,0;-.1294,6.8375,0;-.7692,7.1385,0;-14.6815,-14.818,0;-14.0067,-15.556,0;-14.7131,-15.5244,0;-9.1175,-13.6423,0;-10.1175,-13.6467,0;-9.6197,-13.1445,0;-10.6153,-14.1489,0;-10.6109,-15.1489,0;-11.1131,-14.6511,0;-8.6109,-15.1401,0;-8.6153,-14.1401,0;-8.1131,-14.6379,0;1.3674,2.5126,0;.3674,2.5126,0;-3.1072,-15.9819,0;-3.1028,-16.9819,0;-7.1027,-16.9995,0;-7.1071,-15.9995,0;-4.1072,-15.9863,0;-4.1028,-16.9863,0;-6.1028,-16.9951,0;-6.1072,-15.9951,0;-5.1072,-15.9907,0;-5.1028,-16.9907,0;-.0531,-11.8794,0;.8151,-12.3756,0;.3189,-13.2438,0;-.5493,-12.7477,0;1.9935,-11.3214,0;1.4973,-12.1896,0;-13.237,-14.1749,0;-10.1087,-15.6467,0;1.1253,-10.8252,0;-.423,-11.015,0;-.4316,-4.758,0;-12.443,-15.1427,0;-8.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DuplicatesCHEMBL5191950_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191950_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191950_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191950_p0.sdf