CompChem-Database: details for selected entry

CHEMBL5196858 (2539700)

FormulaC52H67FN10O7S
MW995.22
InChIKeyWTHXTENCFGOZCJ-REEWNXJRNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms71
Number_Rings6
Number_Bonds143
Rotat_Bonds32
Unbranched_Chain9
Chiral_Centers3
ONatoms17
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors7
OpenEye_HB_Acceptors9
Lipinski_HB_Donors6
Lipinski_HB_Acceptors17
Lipinski_Violations4
XLogP30
XLogP6.48
logP9.2373
PSA264.03
MR276.328
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-277.80356
PM7_Total_Energy_ev-11864.33867
PM7_Electronic_Energy_ev-174626.19896
PM7_Dipole_Debye7.42177
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.069
PM7_LUMO_Energy_ev-1.212
PM7_COSMO_Area_square_ang781.82
PM7_COSMO_Volue_cubic_ang1249.86
PM7_Electron_Affinity_ev1.212
PM7_Ionization_Energy_ev8.069
PM7_Energy_Gap_ev6.857
PM7_Global_Hardness_ev3.4285
PM7_Global_Softness_ev0.29167274318214964
PM7_Chemical_Potential_ev-4.6405
PM7_Electronigativity_ev4.6405
PM7_Back_Donation_Energy_ev-0.857125
PM7_Electrophilicity_ev3.1404754630304796
OPENEYE_Name3-[1-[10-[[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-10-oxo-decyl]triazol-4-yl]propyl ~{N}-[[4-[(2-amino-4-fluoro-phenyl)carbamoyl]phenyl]methyl]carbamate
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCCCn4cc(nn4)CCCOC(=O)NCc5ccc(cc5)C(=O)Nc6ccc(cc6N)F)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCn1nnc(c1)CCCOC(=O)NCc1ccc(cc1)C(=O)Nc1ccc(cc1N)F)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C52H67FN10O7S/c1-34-46(71-33-57-34)37-19-15-35(16-20-37)29-55-49(67)44-28-41(64)32-63(44)50(68)47(52(2,3)4)59-45(65)14-10-8-6-5-7-9-11-25-62-31-40(60-61-62)13-12-26-70-51(69)56-30-36-17-21-38(22-18-36)48(66)58-43-24-23-39(53)27-42(43)54/h15-24,27,31,33,41,44,47,64H,5-14,25-26,28-30,32,54H2,1-4H3,(H,55,67)(H,56,69)(H,58,66)(H,59,65)/f/h55-56,58-59H
InChI_3D1S/C52H67FN10O7S/c1-34-46(71-33-57-34)37-19-15-35(16-20-37)29-55-49(67)44-28-41(64)32-63(44)50(68)47(52(2,3)4)59-45(65)14-10-8-6-5-7-9-11-25-62-31-40(60-61-62)13-12-26-70-51(69)56-30-36-17-21-38(22-18-36)48(66)58-43-24-23-39(53)27-42(43)54/h15-24,27,31,33,41,44,47,64H,5-14,25-26,28-30,32,54H2,1-4H3,(H,55,67)(H,56,69)(H,58,66)(H,59,65)/t41-,44+,47-/m1/s1
AuxInfo1/1/N:33,34,35,36,45,44,46,43,47,42,48,41,39,40,5,6,7,8,1,2,3,4,10,9,49,50,11,29,37,38,12,30,13,23,16,17,14,15,20,22,32,19,18,31,27,21,51,24,25,26,28,52,70,58,60,62,53,59,61,54,55,56,57,68,66,63,64,65,67,69,71/E:(2,3,4)(15,16)(17,18)(19,20)(21,22)/F:m/E:m/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;d9;;;;s1d2;s3d4;s5d6;s7d8;s9;s11d18;s10d11;s14;d12;d21;s15;;;;;;;s25s29;s29s30;s23;;;;s16;s17;s22;s27;s39;s40;s42;s43;s44;s45;s46;s47;s48;s41;s26;s34s35s36s51;d13s23;s22;d54;s12s49s55;s26s30s31;s19;s18s24;s25s37;s27s51;s28s38;d24;d25;d26;d27;d28;s32;s28s50;s20;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;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;s58;s58;s59;s60;s61;s62;s68;/rC:-12.5613,7.1768,0;-12.749,8.9016,0;-7.2171,-5.378,0;-7.0335,-3.6528,0;-11.562,7.2856,0;-11.7497,9.0104,0;-6.2175,-5.4844,0;-6.0339,-3.7592,0;-10.6005,-4.1441,0;-11.6001,-4.0377,0;-11.7837,-5.7629,0;;-15.7294,8.2076,0;-13.1498,7.9854,0;-7.62,-4.4628,0;-11.1512,8.2029,0;-5.6209,-4.6755,0;-10.1976,-5.0593,0;-10.7841,-5.8693,0;-12.1967,-4.8466,0;-14.1439,7.8773,0;.3065,-.9518,0;-14.6381,7.0079,0;-8.6144,-4.3569,0;-8.5721,7.6123,0;-5.3362,6.8314,0;-5.2,5.3316,0;-3.0433,-4.0789,0;-7.0459,8.7785,0;-5.4321,8.6158,0;-6.8324,7.8016,0;-6.1801,9.2819,0;-14.2265,6.0965,0;-2.3362,6.836,0;-3.3378,7.8345,0;-3.3347,5.8345,0;-10.157,8.311,0;-4.6265,-4.7814,0;-.2823,-1.76,0;-5.1984,4.3316,0;-.8712,-2.5683,0;-5.1969,3.3316,0;-5.1954,2.3316,0;-4.1954,2.3332,0;-3.1954,2.3347,0;-2.1954,2.3362,0;-1.1954,2.3377,0;-.1954,2.3393,0;.8046,2.3408,0;-1.46,-3.3765,0;-4.3362,6.8329,0;-3.3362,6.8345,0;-15.6184,7.2121,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-5.8375,7.6967,0;-10.3773,-6.7828,0;-9.2032,-5.1652,0;-9.1629,8.4192,0;-4.3347,5.8329,0;-3.6321,-4.8872,0;-9.0199,-3.4428,0;-8.9755,6.6973,0;-5.8349,5.9646,0;-6.0667,5.8303,0;-3.4488,-3.1649,0;-4.885,10.459,0;-2.0489,-4.1848,0;-13.1911,-4.7407,0;-14.8136,8.6202,0;-12.7637,6.7196,0;-13.045,9.3046,0;-7.5121,-5.7817,0;-7.2369,-3.196,0;-11.2679,6.8813,0;-11.5494,9.4685,0;-6.0161,-5.9421,0;-5.7407,-3.3542,0;-10.3055,-3.7404,0;-11.8015,-3.58,0;-12.0769,-6.1679,0;-.4756,.1543,0;-16.1638,8.4553,0;-7.251,9.2345,0;-7.5206,8.6217,0;-4.9981,8.3676,0;-5.1402,9.0217,0;-6.8316,7.3016,0;-6.4755,9.6853,0;-14.6821,5.8907,0;-13.7708,6.3023,0;-14.0206,5.6409,0;-2.3355,6.336,0;-2.337,7.336,0;-1.8362,6.8368,0;-2.8378,7.8352,0;-3.8378,7.8337,0;-3.3385,8.3345,0;-3.8347,5.8337,0;-2.8347,5.8352,0;-3.3339,5.3345,0;-10.1029,7.814,0;-10.2111,8.8081,0;-4.6794,-5.2786,0;-4.5736,-4.2842,0;-.6865,-1.4656,0;.1218,-2.0545,0;-5.6984,4.3309,0;-4.6984,4.3324,0;-1.2753,-2.2739,0;-.4671,-2.8627,0;-5.6969,3.3309,0;-4.6969,3.3324,0;-5.1946,1.8316,0;-5.6954,2.3309,0;-4.1946,1.8332,0;-4.1961,2.8332,0;-3.1961,2.8347,0;-3.1946,1.8347,0;-2.1961,2.8362,0;-2.1946,1.8362,0;-1.1961,2.8377,0;-1.1946,1.8377,0;-.1961,2.8393,0;-.1946,1.8393,0;1.3046,2.3416,0;.8039,2.8408,0;-1.8642,-3.0821,0;-1.0559,-3.671,0;-4.337,7.3329,0;-10.6711,-7.1874,0;-9.88,-6.835,0;-9.0005,-5.6222,0;-8.9612,8.8767,0;-3.9013,5.5836,0;-3.4293,-5.3442,0;-4.9913,10.9475,0;
DuplicatesCHEMBL5196858
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196858.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196858.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196858.sdf