CompChem-Database: details for selected entry

CHEMBL5186098_p7 (2527928)

FormulaC58H78FN6O10S
MW1070.35
InChIKeyWWAPWHGSIDEHCF-DBDRQGDPNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms154
Number_Heavy_Atoms76
Number_Rings7
Number_Bonds160
Rotat_Bonds34
Unbranched_Chain19
Chiral_Centers4
ONatoms16
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors11
Lipinski_HB_Donors4
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP6.78
logP7.4743
PSA224.75
MR297.935
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-279.75686
PM7_Total_Energy_ev-12883.63076
PM7_Electronic_Energy_ev-207156.68958
PM7_Dipole_Debye21.91978
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.38
PM7_LUMO_Energy_ev-2.668
PM7_COSMO_Area_square_ang850.01
PM7_COSMO_Volue_cubic_ang1343.86
PM7_Electron_Affinity_ev2.668
PM7_Ionization_Energy_ev10.38
PM7_Energy_Gap_ev7.712
PM7_Global_Hardness_ev3.856
PM7_Global_Softness_ev0.25933609958506226
PM7_Chemical_Potential_ev-6.524
PM7_Electronigativity_ev6.524
PM7_Back_Donation_Energy_ev-0.964
PM7_Electrophilicity_ev5.51900622406639
OPENEYE_Name2-[2-[2-[2-[2-[2-[3-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[4-(4-methylthiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]ammonium
SMILESc1cc(cc(c1)OCCOCCOCCOCCOCCOCC[NH2+]C(C(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O)C(C)(C)C)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C
Canonical_SMILESO[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)[NH2+]CCOCCOCCOCCOCCOCCOc1cccc(c1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI1/C58H77FN6O10S/c1-39(42-13-15-43(16-14-42)49-19-20-60-51-18-17-45(59)33-50(49)51)55(67)64-46-7-6-8-48(34-46)75-32-31-74-30-29-73-28-27-72-26-25-71-24-23-70-22-21-61-54(58(3,4)5)57(69)65-37-47(66)35-52(65)56(68)62-36-41-9-11-44(12-10-41)53-40(2)63-38-76-53/h6-12,17-20,33-34,38-39,42-43,47,52,54,61,66H,13-16,21-32,35-37H2,1-5H3,(H,62,68)(H,64,67)/p+1/fC58H78FN6O10S/h61-62,64H/q+1
InChI_3D1S/C58H77FN6O10S/c1-39(42-13-15-43(16-14-42)49-19-20-60-51-18-17-45(59)33-50(49)51)55(67)64-46-7-6-8-48(34-46)75-32-31-74-30-29-73-28-27-72-26-25-71-24-23-70-22-21-61-54(58(3,4)5)57(69)65-37-47(66)35-52(65)56(68)62-36-41-9-11-44(12-10-41)53-40(2)63-38-76-53/h6-12,17-20,33-34,38-39,42-43,47,52,54,61,66H,13-16,21-32,35-37H2,1-5H3,(H,62,68)(H,64,67)/p+1/t39-,42-,43+,47-,52+,54-/m1/s1
AuxInfo1/1/N:39,38,40,41,42,1,7,8,4,5,2,3,30,31,28,29,9,6,10,13,44,45,48,49,52,53,55,54,51,50,47,46,11,12,32,43,33,14,57,24,18,36,34,16,22,20,37,21,17,15,19,35,23,56,27,25,26,58,75,59,64,63,60,62,61,68,67,65,66,70,72,74,73,71,69,76/E:(3,4,5)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:154cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d1;s1;d6;;;;d10;;s11;s2d3;s10d15;s4d5;s6s15;s7d12;d8s12;s9d11;s16;d23;;;;;;s28;s29;;;s17s28s29;s25s32;s30s31;s32s33;s24;;;;;s18;;s44;;s46;;s48;;s50;;s52;;s54;s26;s27s36s39;s40s41s42s56;s13d19;d14s24;s26s33s35;s20s27;s25s43;s44s56;d25;d26;d27;s37;s21s46;s45s48;s47s50;s49s52;s51s54;s53s55;s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;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;s55;s56;s57;s62;s63;s64;s68;s64;/rC:7.8478,-7.3234,0;18.4301,-22.176,0;18.598,-23.9028,0;17.4296,-22.2732,0;17.5975,-24.0001,0;.8707,1.5185,0;6.8478,-7.3105,0;8.359,-6.4579,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;6.8652,-5.5755,0;3.4848,1.0014,0;21.4895,-22.248,0;1.7371,0,0;19.0092,-22.9913,0;2.6039,-.5053,0;17.0082,-23.1858,0;1.7414,1.0089,0;6.3539,-6.441,0;7.8703,-5.5796,0;;20.0045,-22.8946,0;20.6656,-23.6449,0;14.4362,-22.5656,0;11.2095,-21.7476,0;4.8614,-5.5622,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;12.8966,-23.7142,0;11.2848,-23.533,0;2.5941,-2.2553,0;12.6944,-22.7349,0;3.8763,-3.8038,0;12.0251,-24.2076,0;20.4483,-24.6211,0;3.8529,-6.5537,0;8.2096,-21.7177,0;9.1996,-22.7276,0;9.2195,-20.7277,0;16.0129,-23.2825,0;10.2294,-19.7377,0;10.2394,-18.7378,0;9.3789,-4.7285,0;10.3788,-4.7385,0;10.2593,-16.7379,0;10.2693,-15.7379,0;10.3589,-6.7384,0;10.3489,-7.7383,0;10.2892,-13.738,0;10.2991,-12.7381,0;10.329,-9.7382,0;10.3191,-10.7382,0;10.2095,-21.7376,0;3.8614,-5.5537,0;9.2096,-21.7277,0;2.6125,1.5125,0;21.5837,-23.2452,0;11.7008,-22.6186,0;5.354,-6.4324,0;15.0176,-23.3792,0;10.2195,-20.7377,0;14.8501,-21.6553,0;11.7181,-20.8866,0;5.3687,-4.7005,0;10.7166,-25.3697,0;8.3789,-4.7186,0;10.2493,-17.7378,0;10.3689,-5.7384,0;10.2792,-14.738,0;10.339,-8.7383,0;10.3091,-11.7381,0;-.8653,-.5013,0;20.5088,-22.0307,0;8.0928,-7.7592,0;18.6377,-21.7211,0;18.8893,-24.3092,0;17.1401,-21.8656,0;17.3919,-24.4559,0;.8707,2.0185,0;6.5935,-7.741,0;8.859,-6.4644,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;6.6182,-5.1407,0;3.9191,1.2491,0;21.8642,-21.917,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;13.0965,-24.1725,0;13.3732,-23.5629,0;10.8537,-23.2798,0;10.9882,-23.9355,0;2.1024,-2.1648,0;12.6993,-22.235,0;4.3683,-3.8928,0;12.3159,-24.6144,0;20.9364,-24.7297,0;19.9603,-24.5124,0;20.3397,-25.1091,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;8.2146,-21.2177,0;8.2046,-22.2177,0;7.7096,-21.7127,0;8.6996,-22.7226,0;9.6996,-22.7326,0;9.1946,-23.2276,0;9.7195,-20.7327,0;8.7195,-20.7227,0;9.2245,-20.2277,0;15.9646,-22.7848,0;16.0613,-23.7802,0;10.7294,-19.7427,0;9.7295,-19.7328,0;9.7394,-18.7328,0;10.7394,-18.7428,0;9.3839,-4.2285,0;9.3739,-5.2285,0;10.8788,-4.7435,0;10.3838,-4.2385,0;10.7593,-16.7429,0;9.7593,-16.7329,0;9.7693,-15.733,0;10.7692,-15.7429,0;10.8589,-6.7434,0;9.8589,-6.7334,0;9.849,-7.7333,0;10.8489,-7.7433,0;10.7892,-13.743,0;9.7892,-13.733,0;9.7992,-12.7331,0;10.7991,-12.7431,0;9.8291,-9.7332,0;10.829,-9.7432,0;10.819,-10.7432,0;9.8191,-10.7332,0;10.2045,-22.2376,0;3.3614,-5.5494,0;5.1003,-6.8633,0;14.8107,-23.8344,0;9.7195,-20.7327,0;10.8173,-25.8595,0;10.7194,-20.7427,0;
DuplicatesCHEMBL5186098_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186098_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186098_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186098_p7.sdf