CompChem-Database: details for selected entry

CHEMBL5196318_p7 (2539087)

FormulaC59H75ClFN12O6S
MW1134.83
InChIKeyRBUUUIFZYMVDPT-GIURTLOXNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms155
Number_Heavy_Atoms80
Number_Rings8
Number_Bonds162
Rotat_Bonds32
Unbranched_Chain10
Chiral_Centers3
ONatoms18
HB_Donor6
HB_Acceptor10
OpenEye_HB_Donors6
OpenEye_HB_Acceptors10
Lipinski_HB_Donors6
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP8.4
logP11.0867
PSA251.16
MR321.135
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-49.27417
PM7_Total_Energy_ev-13168.53222
PM7_Electronic_Energy_ev-213912.87673
PM7_Dipole_Debye27.95147
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.235
PM7_LUMO_Energy_ev-3.641
PM7_COSMO_Area_square_ang886.3
PM7_COSMO_Volue_cubic_ang1417.09
PM7_Electron_Affinity_ev3.641
PM7_Ionization_Energy_ev10.235
PM7_Energy_Gap_ev6.594
PM7_Global_Hardness_ev3.297
PM7_Global_Softness_ev0.3033060357901122
PM7_Chemical_Potential_ev-6.938
PM7_Electronigativity_ev6.938
PM7_Back_Donation_Energy_ev-0.82425
PM7_Electrophilicity_ev7.29994601152563
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[11-[4-[[4-(3-chloro-4-fluoro-anilino)-6-[[(~{E})-4-piperidin-1-ium-1-ylbut-2-enoyl]amino]quinazolin-7-yl]oxymethyl]triazol-1-yl]undecanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{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)CCCCCCCCCCn4cc(nn4)COc5cc6c(cc5NC(=O)C=CC[NH+]7CCCCC7)c(ncn6)Nc8ccc(c(c8)Cl)F)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCCn1nnc(c1)COc1cc2ncnc(c2cc1NC(=O)/C=C/C[NH+]1CCCCC1)Nc1ccc(c(c1)Cl)F)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C59H74ClFN12O6S/c1-39-54(80-38-65-39)41-21-19-40(20-22-41)33-62-57(77)50-30-44(74)35-73(50)58(78)55(59(2,3)4)68-53(76)17-12-9-7-5-6-8-10-15-28-72-34-43(69-70-72)36-79-51-32-48-45(56(64-37-63-48)66-42-23-24-47(61)46(60)29-42)31-49(51)67-52(75)18-16-27-71-25-13-11-14-26-71/h16,18-24,29,31-32,34,37-38,44,50,55,74H,5-15,17,25-28,30,33,35-36H2,1-4H3,(H,62,77)(H,67,75)(H,68,76)(H,63,64,66)/p+1/fC59H75ClFN12O6S/h62,66-68,71H/q+1
InChI_3D1S/C59H74ClFN12O6S/c1-39-54(80-38-65-39)41-21-19-40(20-22-41)33-62-57(77)50-30-44(74)35-73(50)58(78)55(59(2,3)4)68-53(76)17-12-9-7-5-6-8-10-15-28-72-34-43(69-70-72)36-79-51-32-48-45(56(64-37-63-48)66-42-23-24-47(61)46(60)29-42)31-49(51)67-52(75)18-16-27-71-25-13-11-14-26-71/h16,18-24,29,31-32,34,37-38,44,50,55,74H,5-15,17,25-28,30,33,35-36H2,1-4H3,(H,62,77)(H,67,75)(H,68,76)(H,63,64,66)/p+1/b18-16+/t44-,50+,55-/m1/s1
AuxInfo1/1/N:41,42,43,44,52,53,51,54,50,55,32,49,33,34,56,27,48,26,3,4,1,2,5,6,36,37,47,57,9,35,7,8,45,10,38,46,11,12,24,15,14,17,23,40,13,21,20,16,18,39,19,28,31,22,58,25,29,30,59,80,78,70,60,61,62,68,69,71,63,64,67,65,66,76,72,75,73,74,77,79/E:(2,3,4)(13,14)(19,20)(21,22)(25,26)/F:m/E:m/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NNNNOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;;;d7;s1d2;s3d4;d8s13;s5d9;s7;s8d18;s6;s9d20;s14;d10;d22;s13;;w26;s26;;;;;s32;s32;;s33;s34;;s29s35;s35s38;s24;;;;s15;s23;s27;s31;s48;s49;s50;s51;s52;s53;s54;s55;s56;s30;s42s43s44s58;d11s16;s11d25;d12s24;s23;d63;s10s57s64;s30s38s39;s36s37s47;s17s25;s18s28;s29s45;s31s58;d28;d29;d30;d31;s40;s19s46;s20;s12s22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s27;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s68;s69;s70;s71;s76;s67;/rC:1.2294,19.7753,0;.3652,18.2708,0;2.101,19.2746,0;1.2369,17.7701,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;-.0669,4.0942,0;3.4735,1.0079,0;-2.086,20.1027,0;1.7371,0,0;.3659,19.2708,0;2.1092,18.2695,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;-.5012,19.7689,0;-.8734,3.503,0;-.6049,20.7635,0;2.6038,-.4989,0;-2.5973,-.5038,0;-3.4641,-.0051,0;-1.732,-.0025,0;4.7084,17.7753,0;6.8637,15.2384,0;6.0905,13.946,0;-7.8233,-1.0335,0;-7.1824,-.2658,0;-7.4845,-1.9743,0;6.6287,17.8188,0;-6.1925,-.4409,0;-6.4947,-2.1494,0;7.8371,16.7369,0;6.2259,16.9036,0;7.6249,17.7158,0;.1379,21.433,0;9.2909,13.4752,0;9.0695,14.872,0;7.8941,13.2539,0;2.9763,17.7714,0;-.8704,2.5031,0;-4.3294,-.5063,0;5.5028,13.1369,0;4.9151,12.3279,0;4.3274,11.5188,0;3.7397,10.7097,0;3.1519,9.9006,0;2.5642,9.0916,0;1.9765,8.2825,0;1.3888,7.4734,0;.8011,6.6644,0;.2134,5.8553,0;7.6727,14.6507,0;8.4818,14.0629,0;2.6012,1.5123,0;3.4748,.0023,0;-1.5848,20.9699,0;-1.6845,4.0904,0;-1.3789,5.0442,0;-.3743,5.0462,0;6.9681,16.2329,0;-5.8437,-1.3836,0;2.6037,-1.4989,0;-.8653,-.5013,0;3.8435,17.2733,0;7.085,13.8416,0;-1.7335,.9975,0;4.7062,18.7753,0;5.9501,14.8315,0;5.6837,14.8595,0;9.3647,17.9043,0;-.8675,1.5031,0;6.0743,-3.498,0;-1.4128,19.3572,0;4.3407,-4.5107,0;1.2276,20.2753,0;-.0676,18.0205,0;2.5327,19.5268,0;1.2365,17.2701,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;.4088,3.9403,0;3.9064,1.258,0;-2.5833,20.0502,0;-2.5966,-1.0038,0;-3.4648,.4949,0;-8.2567,-1.2828,0;-8.1449,-.6506,0;-7.6157,-.0165,0;-7.0116,.2041,0;-7.4852,-2.4743,0;-7.9771,-2.06,0;6.7314,18.3082,0;6.1527,17.9717,0;-6.1933,.0591,0;-5.7004,-.3524,0;-6.0628,-2.4013,0;-6.6668,-2.6188,0;8.0417,16.2807,0;8.3121,16.893,0;5.9321,16.4991,0;7.6237,18.2158,0;-.1969,21.8044,0;.4726,21.0616,0;.5093,21.7678,0;8.997,13.0707,0;9.5847,13.8798,0;9.6954,13.1814,0;9.474,14.5782,0;8.665,15.1659,0;9.3634,15.2766,0;7.4896,13.5477,0;8.2986,12.96,0;7.6002,12.8493,0;3.2254,18.205,0;2.7273,17.3379,0;-1.3704,2.5016,0;-.3704,2.5045,0;-4.0788,-.939,0;-4.58,-.0737,0;5.9073,12.8431,0;5.0982,13.4308,0;5.3196,12.034,0;4.5105,12.6217,0;4.7319,11.2249,0;3.9228,11.8126,0;4.1442,10.4159,0;3.3351,11.0036,0;3.5565,9.6068,0;2.7474,10.1945,0;2.9688,8.7977,0;2.1597,9.3854,0;2.3811,7.9886,0;1.572,8.5764,0;1.7934,7.1796,0;.9843,7.7673,0;.3966,6.9582,0;1.2056,6.3705,0;-.1911,6.1491,0;.6179,5.5614,0;7.9666,15.0552,0;2.1707,-1.7489,0;-.8646,-1.0013,0;3.8446,16.7733,0;7.2884,13.3848,0;9.5666,18.3618,0;-5.5232,-1.7674,0;
DuplicatesCHEMBL5196318_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196318_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196318_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196318_p7.sdf