CompChem-Database: details for selected entry

CHEMBL5193825 (2536376)

FormulaC60H75ClF2N6O11S
MW1161.8
InChIKeyKHJMQZBCMUOKIX-KKLFFAJNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms156
Number_Heavy_Atoms81
Number_Rings8
Number_Bonds163
Rotat_Bonds34
Unbranched_Chain16
Chiral_Centers4
ONatoms17
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors4
OpenEye_HB_Acceptors11
Lipinski_HB_Donors4
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP7.58
logP9.9357
PSA237.24
MR310.076
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-458.53068
PM7_Total_Energy_ev-14120.97199
PM7_Electronic_Energy_ev-227556.33903
PM7_Dipole_Debye6.10023
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.898
PM7_LUMO_Energy_ev-1.57
PM7_COSMO_Area_square_ang873.47
PM7_COSMO_Volue_cubic_ang1422.2
PM7_Electron_Affinity_ev1.57
PM7_Ionization_Energy_ev8.898
PM7_Energy_Gap_ev7.328
PM7_Global_Hardness_ev3.664
PM7_Global_Softness_ev0.27292576419213976
PM7_Chemical_Potential_ev-5.234
PM7_Electronigativity_ev5.234
PM7_Back_Donation_Energy_ev-0.916
PM7_Electrophilicity_ev3.7383673580786025
OPENEYE_Name(2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[2-[2-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-(4-methylthiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethyl-butanoyl]-4-hydroxy-pyrrolidine-2-carboxamide
SMILESc1cc(c(cc1c2c(ncs2)C)OCCOCCOCCOCCOCCOc3cc(ccc3Cl)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)CNC(=O)C7CC(CN7C(=O)C(C(C)(C)C)NC(=O)C8(CC8)F)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)C1(F)CC1)C(=O)NCc1ccc(cc1OCCOCCOCCOCCOCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C)c1scnc1C
InChI1/C60H75ClF2N6O11S/c1-37(39-6-8-40(9-7-39)46-16-19-64-49-15-12-43(62)31-47(46)49)55(71)67-44-13-14-48(61)52(32-44)80-29-27-78-25-23-76-21-20-75-22-24-77-26-28-79-51-30-41(53-38(2)66-36-81-53)10-11-42(51)34-65-56(72)50-33-45(70)35-69(50)57(73)54(59(3,4)5)68-58(74)60(63)17-18-60/h10-16,19,30-32,36-37,39-40,45,50,54,70H,6-9,17-18,20-29,33-35H2,1-5H3,(H,65,72)(H,67,71)(H,68,74)/f/h65,67-68H
InChI_3D1S/C60H75ClF2N6O11S/c1-37(39-6-8-40(9-7-39)46-16-19-64-49-15-12-43(62)31-47(46)49)55(71)67-44-13-14-48(61)52(32-44)80-29-27-78-25-23-76-21-20-75-22-24-77-26-28-79-51-30-41(53-38(2)66-36-81-53)10-11-42(51)34-65-56(72)50-33-45(70)35-69(50)57(73)54(59(3,4)5)68-58(74)60(63)17-18-60/h10-16,19,30-32,36-37,39-40,45,50,54,70H,6-9,17-18,20-29,33-35H2,1-5H3,(H,65,72)(H,67,71)(H,68,74)/t37-,39-,40+,45-,50+,54-/m1/s1
AuxInfo1/1/N:43,42,44,45,46,31,32,29,30,1,2,5,4,6,3,7,33,34,11,56,57,54,55,52,53,50,51,48,49,9,8,10,35,47,36,12,59,24,39,37,14,16,21,18,40,15,13,22,17,38,19,20,23,58,28,25,27,26,60,41,81,78,79,61,65,62,64,66,63,71,70,67,69,68,76,77,74,75,72,73,80/E:(3,4,5)(6,7)(8,9)(17,18)/F:m/E:m/rA:156cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;;d7;;s8;s1d9;s7d13;s2;s3s13;s4d10;s9d16;s10;s5d8;s6d20;s14;d23;;;;;;;s29;s30;;s33;;;s15s29s30;s25s35;s31s32;s35s36;s26s33s34;s24;;;;;s16;;;s48;s49;;;s52;s53;;s56;s27;s28s39s43;s44s45s46s58;s11d17;d12s24;s27s36s38;s18s28;s25s47;s26s58;d25;d26;d27;d28;s40;s19s48;s20s49;s50s52;s51s53;s54s56;s55s57;s21;s41;s12s23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;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;s59;s64;s65;s66;s71;/rC:5.9237,-22.0463,0;5.9323,-21.0464,0;.8707,1.5185,0;6.8588,-5.5777,0;0,1.0089,0;7.864,-5.5863,0;3.4805,-.0073,0;.8707,-.4993,0;7.6587,-22.0662,0;6.844,-7.3127,0;3.4848,1.0014,0;7.2496,-25.1055,0;1.7371,0,0;6.7825,-22.5587,0;2.6039,-.5053,0;6.8085,-20.5538,0;1.7414,1.0089,0;6.3539,-6.441,0;7.6762,-21.0612,0;7.8492,-7.3212,0;;8.3643,-6.4581,0;6.7696,-23.5587,0;5.9513,-24.1335,0;5.9638,-18.0465,0;3.3582,-14.9185,0;4.8641,-14.9045,0;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;2.2861,-16.0156,0;1.4604,-15.4514,0;6.972,-16.4115,0;6.6492,-14.822,0;2.5941,-2.2553,0;5.9787,-16.2965,0;3.8763,-3.8038,0;7.3866,-15.4999,0;2.3631,-15.0167,0;5.0049,-23.8106,0;3.8529,-6.5537,0;4.5696,-11.919,0;5.6629,-12.816,0;3.6726,-13.0124,0;6.817,-19.5538,0;9.2131,-19.2037,0;9.3392,-8.2044,0;10.2131,-19.2151,0;10.3391,-8.2158,0;10.236,-17.2152,0;10.3162,-10.2157,0;10.2474,-16.2153,0;10.3047,-11.2156,0;10.2704,-14.2154,0;10.2818,-13.2155,0;4.7659,-13.9094,0;3.8614,-5.5537,0;4.6678,-12.9142,0;2.6125,1.5125,0;6.248,-25.0899,0;5.7751,-15.3171,0;5.354,-6.4324,0;6.8255,-18.5538,0;3.7708,-14.0076,0;5.0935,-18.5391,0;3.9408,-15.7312,0;4.0514,-15.4872,0;5.3687,-4.7005,0;7.982,-14.6965,0;9.2017,-20.2036,0;8.3393,-8.1929,0;10.2245,-18.2152,0;10.3277,-9.2158,0;10.2589,-15.2154,0;10.2933,-12.2156,0;-.8653,-.5013,0;2.0929,-14.0539,0;7.573,-24.1546,0;9.3642,-6.4666,0;5.4879,-22.2914,0;5.5018,-20.792,0;.8707,2.0185,0;6.6119,-5.143,0;-.4338,1.2576,0;8.1164,-5.1547,0;3.9121,-.2597,0;.8712,-.9993,0;8.0881,-22.3224,0;6.5897,-7.7432,0;3.9191,1.2491,0;7.5375,-25.5143,0;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;2.0798,-16.4711,0;2.7704,-16.1398,0;1.1687,-15.0454,0;1.1111,-15.8091,0;7.4461,-16.5702,0;6.8633,-16.8996,0;6.3589,-14.4149,0;7.024,-14.4911,0;2.1024,-2.1648,0;5.4811,-16.3456,0;4.3683,-3.8928,0;7.8174,-15.7536,0;4.8434,-24.2838,0;5.1663,-23.3374,0;4.5316,-23.6491,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;4.072,-11.9681,0;5.0672,-11.8699,0;4.5205,-11.4214,0;5.6138,-12.3184,0;5.712,-13.3136,0;6.1605,-12.7669,0;3.7217,-13.51,0;3.6235,-12.5148,0;3.175,-13.0615,0;6.317,-19.5495,0;7.317,-19.5581,0;8.7132,-19.1979,0;9.2189,-18.7037,0;9.3335,-8.7043,0;9.3449,-7.7044,0;10.713,-19.2208,0;10.2073,-19.7151,0;10.8391,-8.2216,0;10.3449,-7.7159,0;10.7359,-17.221,0;9.736,-17.2095,0;10.8162,-10.2214,0;9.8162,-10.21,0;9.7475,-16.2096,0;10.7474,-16.221,0;10.8047,-11.2214,0;9.8048,-11.2099,0;10.7703,-14.2212,0;9.7704,-14.2097,0;9.7819,-13.2098,0;10.7818,-13.2212,0;5.2635,-13.8603,0;3.3614,-5.5494,0;5.1003,-6.8633,0;7.2607,-18.3075,0;3.4795,-13.6012,0;8.4788,-14.7535,0;
DuplicatesCHEMBL5193825
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193825.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193825.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193825.sdf