CompChem-Database: details for selected entry

CHEMBL5199166_p0 (2542114)

FormulaC56H73ClFN9O8S
MW1086.76
InChIKeyBXHBYEPLXDQKAT-JPWAIVODNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms76
Number_Rings6
Number_Bonds154
Rotat_Bonds35
Unbranched_Chain16
Chiral_Centers3
ONatoms17
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors11
Lipinski_HB_Donors5
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP7.08
logP9.8617
PSA237.71
MR301.213
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-290.68615
PM7_Total_Energy_ev-12811.50579
PM7_Electronic_Energy_ev-175358.14037
PM7_Dipole_Debye13.8184
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.59
PM7_LUMO_Energy_ev-1.375
PM7_COSMO_Area_square_ang1002.21
PM7_COSMO_Volue_cubic_ang1350.11
PM7_Electron_Affinity_ev1.375
PM7_Ionization_Energy_ev8.59
PM7_Energy_Gap_ev7.215
PM7_Global_Hardness_ev3.6075
PM7_Global_Softness_ev0.2772002772002772
PM7_Chemical_Potential_ev-4.9825
PM7_Electronigativity_ev4.9825
PM7_Back_Donation_Energy_ev-0.901875
PM7_Electrophilicity_ev3.440790887040887
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[6-[4-[4-[4-(3-chloro-4-fluoro-anilino)-6-[[(~{E})-4-(dimethylamino)but-2-enoyl]amino]quinazolin-7-yl]oxybutoxy]butoxy]hexanoylamino]-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)CCCCCOCCCCOCCCCOc4cc5c(cc4NC(=O)C=CCN(C)C)c(ncn5)Nc6ccc(c(c6)Cl)F)O
Canonical_SMILESCN(C/C=C/C(=O)Nc1cc2c(cc1OCCCCOCCCCOCCCCCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O)ncnc2Nc1ccc(c(c1)Cl)F)C
InChI1/C56H73ClFN9O8S/c1-37-51(76-36-62-37)39-19-17-38(18-20-39)33-59-54(71)47-30-41(68)34-67(47)55(72)52(56(2,3)4)65-50(70)15-8-7-9-24-73-25-10-11-26-74-27-12-13-28-75-48-32-45-42(31-46(48)64-49(69)16-14-23-66(5)6)53(61-35-60-45)63-40-21-22-44(58)43(57)29-40/h14,16-22,29,31-32,35-36,41,47,52,68H,7-13,15,23-28,30,33-34H2,1-6H3,(H,59,71)(H,64,69)(H,65,70)(H,60,61,63)/f/h59,63-65H
InChI_3D1S/C56H73ClFN9O8S/c1-37-51(76-36-62-37)39-19-17-38(18-20-39)33-59-54(71)47-30-41(68)34-67(47)55(72)52(56(2,3)4)65-50(70)15-8-7-9-24-73-25-10-11-26-74-27-12-13-28-75-48-32-45-42(31-46(48)64-49(69)16-14-23-66(5)6)53(61-35-60-45)63-40-21-22-44(58)43(57)29-40/h14,16-22,29,31-32,35-36,41,47,52,68H,7-13,15,23-28,30,33-34H2,1-6H3,(H,59,71)(H,64,69)(H,65,70)(H,60,61,63)/b16-14+/t41-,47+,52-/m1/s1
AuxInfo1/1/N:34,35,36,37,38,39,44,43,45,48,49,47,46,25,42,24,3,4,1,2,5,6,41,51,53,54,52,50,9,30,7,8,40,31,10,11,22,14,13,16,33,12,20,19,15,17,32,18,26,29,21,55,23,27,28,56,76,74,63,57,58,59,61,62,64,65,60,70,66,69,67,68,72,73,71,75/E:(2,3,4)(5,6)(17,18)(19,20)/F:m/E:m/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;;d7;s1d2;s3d4;d8s12;s5d9;s7;s8d17;s6;s9d19;s13;d21;s12;;w24;s24;;;;;;s27s30;s30s31;s22;;;;;;s14;s25;s29;s42;s43;s44;;s46;;s48;s46;s45;s47;s48;s49;s28;s35s36s37s55;d10s15;s10d23;d11s22;s28s31s32;s16s23;s17s26;s27s40;s29s55;s38s39s41;d26;d27;d28;d29;s33;s18s50;s51s53;s52s54;s19;s11s21;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s30;s30;s31;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;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;s53;s54;s54;s55;s61;s62;s63;s64;s70;/rC:1.9262,23.8702,0;.2017,23.6801,0;2.0364,22.8711,0;.3118,22.681,0;4.3365,-1.5003,0;5.2047,-1.9966,0;.8679,-.4977,0;.8679,1.5135,0;3.4711,-3.0042,0;3.4735,1.0079,0;.2342,26.7402,0;1.7371,0,0;1.0095,24.2697,0;1.2297,22.2714,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;5.2061,-3.0018,0;4.3393,-3.5107,0;.8999,25.2637,0;1.6417,25.9343,0;2.6038,-.4989,0;-2.5973,-.5038,0;-3.4641,-.0051,0;-1.732,-.0025,0;2.3644,19.8813,0;1.5881,16.6443,0;.0885,16.5059,0;3.5328,18.3567,0;3.3723,16.7427,0;2.5562,18.1419,0;4.0374,17.4916,0;2.6205,25.7297,0;1.5969,13.6443,0;2.5939,14.6473,0;.5939,14.6414,0;-5.1932,-2.0076,0;-6.0614,-.5089,0;1.3393,21.2774,0;-4.3294,-.5063,0;-.9115,16.503,0;-.9086,15.503,0;-.9057,14.503,0;-.9027,13.503,0;-.8734,3.503,0;-.8763,4.503,0;-.891,9.503,0;-.888,8.503,0;-.8704,2.5031,0;-.8998,12.503,0;-.8792,5.503,0;-.8939,10.503,0;-.8851,7.503,0;1.591,15.6443,0;1.5939,14.6443,0;2.6012,1.5123,0;3.4748,.0023,0;1.2301,26.8472,0;2.4526,17.1468,0;2.6037,-1.4989,0;-.8653,-.5013,0;1.4488,20.2834,0;.591,15.6414,0;-5.1947,-1.0076,0;-1.7335,.9975,0;3.1705,20.4732,0;.7206,17.1418,0;.5859,17.3734,0;5.2162,16.1982,0;-.8675,1.5031,0;-.8968,11.503,0;-.8822,6.503,0;6.0743,-3.498,0;.0296,25.7568,0;4.3407,-4.5107,0;2.3288,24.1668,0;-.2558,23.8819,0;2.4948,22.6714,0;-.0921,22.3862,0;4.3358,-1.0003,0;5.637,-1.7454,0;.8677,-.9977,0;.8679,2.0135,0;3.0377,-3.2535,0;3.9064,1.258,0;-.1016,27.1106,0;-2.5966,-1.0038,0;-3.4648,.4949,0;3.9884,18.5625,0;3.3753,18.8312,0;3.1247,16.3083,0;3.7787,16.4513,0;2.0562,18.1403,0;4.4403,17.7876,0;2.7229,26.2191,0;2.5182,25.2403,0;3.11,25.6274,0;1.0969,13.6429,0;2.0969,13.6458,0;1.5983,13.1443,0;2.5954,14.1473,0;2.5925,15.1472,0;3.0939,14.6487,0;.5925,15.1414,0;.5954,14.1414,0;.0939,14.6399,0;-4.6932,-2.0069,0;-5.6932,-2.0083,0;-5.1925,-2.5076,0;-6.3108,-.9423,0;-5.8121,-.0755,0;-6.4948,-.2595,0;1.8363,21.3322,0;.8423,21.2226,0;-4.0788,-.939,0;-4.58,-.0737,0;-1.4115,16.5015,0;-.913,17.003,0;-1.4086,15.5015,0;-.4086,15.5045,0;-1.4057,14.5015,0;-.4057,14.5045,0;-1.4027,13.5015,0;-.4027,13.5045,0;-1.3734,3.5016,0;-.3734,3.5045,0;-.3763,4.5045,0;-1.3763,4.5016,0;-.391,9.5045,0;-1.391,9.5016,0;-1.388,8.5016,0;-.388,8.5045,0;-1.3704,2.5016,0;-.3704,2.5045,0;-1.3998,12.5015,0;-.3998,12.5045,0;-.3792,5.5045,0;-1.3792,5.5016,0;-.3939,10.5045,0;-1.3939,10.5015,0;-1.3851,7.5016,0;-.3851,7.5045,0;2.091,15.6458,0;2.1707,-1.7489,0;-.8646,-1.0013,0;1.0458,19.9875,0;.3423,15.2076,0;5.7047,16.3052,0;
DuplicatesCHEMBL5199166_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199166_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199166_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199166_p0.sdf