CompChem-Database: details for selected entry

CHEMBL5196359_p0 (2539137)

FormulaC56H57F2N11O9S2
MW1130.25
InChIKeyBLLGHZXUFFSFTE-GOOGHUKINA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms80
Number_Rings9
Number_Bonds145
Rotat_Bonds26
Unbranched_Chain6
Chiral_Centers3
ONatoms20
HB_Donor5
HB_Acceptor12
OpenEye_HB_Donors5
OpenEye_HB_Acceptors12
Lipinski_HB_Donors5
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP7.09
logP9.9965
PSA301.86
MR297.751
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-271.09299
PM7_Total_Energy_ev-13636.78054
PM7_Electronic_Energy_ev-216655.57423
PM7_Dipole_Debye12.62974
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.103
PM7_LUMO_Energy_ev-1.259
PM7_COSMO_Area_square_ang745.32
PM7_COSMO_Volue_cubic_ang1351.92
PM7_Electron_Affinity_ev1.259
PM7_Ionization_Energy_ev9.103
PM7_Energy_Gap_ev7.844
PM7_Global_Hardness_ev3.922
PM7_Global_Softness_ev0.25497195308516063
PM7_Chemical_Potential_ev-5.181
PM7_Electronigativity_ev5.181
PM7_Back_Donation_Energy_ev-0.9805
PM7_Electrophilicity_ev3.42207559918409
OPENEYE_Name(2~{R},4~{S})-1-[(2~{S})-2-[6-[[2-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridyl]imidazo[1,2-a]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]hexanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1ccc(c(c1)c2nnc(o2)c3cnc4n3cc(cc4)c5cc(c(nc5)OC)NS(=O)(=O)c6ccc(cc6F)F)C(=O)NCCCCCC(=O)NC(C(=O)N7CC(CC7C(=O)NCc8ccc(cc8)c9c(ncs9)C)O)C(C)(C)C
Canonical_SMILESCOc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc2n(c1)c(cn2)c1nnc(o1)c1ccccc1C(=O)NCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](C[C@@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI1/C56H57F2N11O9S2/c1-32-48(79-31-63-32)34-16-14-33(15-17-34)26-61-51(73)43-25-38(70)30-69(43)55(74)49(56(2,3)4)64-47(71)13-7-6-10-22-59-50(72)39-11-8-9-12-40(39)52-65-66-54(78-52)44-28-60-46-21-18-35(29-68(44)46)36-23-42(53(77-5)62-27-36)67-80(75,76)45-20-19-37(57)24-41(45)58/h8-9,11-12,14-21,23-24,27-29,31,38,43,49,67,70H,6-7,10,13,22,25-26,30H2,1-5H3,(H,59,72)(H,61,73)(H,64,71)/f/h59,61,64H
InChI_3D1S/C56H57F2N11O9S2/c1-32-48(79-31-63-32)34-16-14-33(15-17-34)26-61-51(73)43-25-38(70)30-69(43)55(74)49(56(2,3)4)64-47(71)13-7-6-10-22-59-50(72)39-11-8-9-12-40(39)52-65-66-54(78-52)44-28-60-46-21-18-35(29-68(44)46)36-23-42(53(77-5)62-27-36)67-80(75,76)45-20-19-37(57)24-41(45)58/h8-9,11-12,14-21,23-24,27-29,31,38,43,49,67,70H,6-7,10,13,22,25-26,30H2,1-5H3,(H,59,72)(H,61,73)(H,64,71)/t38-,43+,49+/m0/s1
AuxInfo1/1/N:44,45,46,47,48,52,51,2,1,53,6,3,50,7,8,4,5,33,9,10,32,54,11,12,40,49,13,14,34,41,15,27,20,16,35,18,22,43,19,17,23,21,42,25,24,31,39,26,55,36,37,29,28,30,38,56,77,78,65,58,66,57,59,67,60,61,64,62,63,75,71,68,69,70,72,73,76,74,79,80/E:(2,3,4)(14,15)(16,17)(75,76)/F:m/E:m/CRV:80.6/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d9;;;;;;s4d5;d3;d11s13;d6s17;s7d8;s11;s9d12;s12;s10d23;d14;s16;d26;d21;s17;s25;;s31;d32;;s18s33d34;s19;;;;;;s37s40;s40s41;s27;;;;;s20;s39;s50;s51;s52;s53;s38;s45s46s47s55;d13s28;s14d31;d15s27;d29;d30s60;s25s31s34;s38s41s42;s21;s36s54;s37s49;s39s55;d36;d37;d38;d39;;;s29s30;s43;s28s48;s22;s23;s15s26;s24s64d72d73;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s32;s33;s34;s40;s40;s41;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s64;s65;s66;s67;s75;/rC:1.4055,5.9988,0;2.0717,6.7447,0;1.7129,5.0472,0;16.9297,7.5438,0;17.4676,9.1933,0;3.0552,6.5368,0;15.9741,7.8554,0;16.5119,9.5049,0;-4.96,-2.906,0;-4.9658,-1.9008,0;-1.7328,1.002,0;-3.225,-2.8959,0;-.8719,2.5085,0;3.2858,.5022,0;19.9321,6.9515,0;17.6716,8.2143,0;2.6963,4.8393,0;-.8675,1.5033,0;3.3725,5.583,0;15.7603,8.8375,0;-2.6025,1.4957,0;-4.0896,-3.3984,0;-3.2308,-1.8907,0;-4.1013,-1.388,0;2.6938,1.3168,0;18.6224,7.9043,0;19.4302,8.4938,0;-2.6068,2.5009,0;3.0036,3.8876,0;3.0029,2.2678,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;4.3508,5.3762,0;13.115,8.7892,0;9.7876,8.6893,0;9.3463,7.2495,0;11.8607,10.2439,0;10.2479,10.416,0;11.4512,9.3316,0;11.1167,10.9143,0;19.4296,9.4938,0;6.8525,9.3098,0;8.0377,10.0814,0;7.6241,8.1246,0;-3.4838,3.9945,0;14.8095,9.1475,0;9.1395,6.2711,0;8.9327,5.2927,0;7.9543,5.4996,0;6.9759,5.7064,0;5.9975,5.9132,0;8.8093,8.8962,0;7.8309,9.103,0;-1.7416,3.0124,0;2.6938,-.3126,0;20.24,7.9046,0;3.9552,3.5754,0;3.9548,2.5739,0;1.736,1.0058,0;10.456,9.4332,0;-4.1129,.6119,0;5.0192,6.1201,0;13.8588,9.4575,0;8.6024,7.9178,0;4.6609,4.4255,0;13.3219,7.8108,0;10.0977,7.7386,0;10.297,7.5595,0;-5.1071,-.3939,0;-3.1071,-.3823,0;2.4124,3.0754,0;10.091,12.3322,0;-3.4765,2.9946,0;-4.0838,-4.3984,0;-2.3662,-1.3882,0;18.9276,6.9518,0;-4.1071,-.3881,0;.9163,6.1022,0;1.916,7.2198,0;1.3782,4.6757,0;17.0339,7.0548,0;17.84,9.527,0;3.3882,6.9097,0;15.6031,7.5201,0;16.4099,9.9944,0;-5.3911,-3.1591,0;-5.401,-1.6546,0;-1.7306,.502,0;-2.7909,-3.144,0;-.4392,2.7591,0;3.7858,.5022,0;20.2262,6.5472,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;12.1551,10.648,0;12.2931,9.9929,0;9.7721,10.2622,0;10.0455,10.8732,0;11.3477,8.8425,0;11.4887,11.2484,0;19.9296,9.4941,0;18.9296,9.4934,0;19.4292,9.9938,0;6.7491,8.8206,0;6.9559,9.799,0;6.3633,9.4132,0;7.5485,10.1848,0;8.5269,9.978,0;8.1411,10.5706,0;8.1133,8.0212,0;7.1349,8.228,0;7.5206,7.6354,0;-2.9838,3.9982,0;-3.9838,3.9909,0;-3.4875,4.4945,0;14.6545,8.6722,0;14.9645,9.6229,0;9.6287,6.1677,0;8.6503,6.3745,0;8.8292,4.8035,0;9.4218,5.1893,0;7.8509,5.0104,0;8.0577,5.9887,0;6.8725,5.2172,0;7.0793,6.1956,0;5.8941,5.424,0;6.1009,6.4024,0;8.9127,9.3854,0;-4.5474,.8594,0;4.8641,6.5954,0;13.7553,9.9467,0;8.1271,7.7628,0;10.2953,12.7886,0;
DuplicatesCHEMBL5196359_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196359_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196359_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196359_p0.sdf