CompChem-Database: details for selected entry

CHEMBL5191756 (2534094)

FormulaC58H71ClF2N6O10S
MW1117.75
InChIKeyJDPZWAXQAHDJMR-KRHKYNJJNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms78
Number_Rings8
Number_Bonds156
Rotat_Bonds31
Unbranched_Chain13
Chiral_Centers4
ONatoms16
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors4
OpenEye_HB_Acceptors10
Lipinski_HB_Donors4
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP7.61
logP9.9191
PSA228.01
MR299.377
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-424.24844
PM7_Total_Energy_ev-13526.56497
PM7_Electronic_Energy_ev-218183.81713
PM7_Dipole_Debye8.29938
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.607
PM7_LUMO_Energy_ev-1.395
PM7_COSMO_Area_square_ang831.24
PM7_COSMO_Volue_cubic_ang1354.21
PM7_Electron_Affinity_ev1.395
PM7_Ionization_Energy_ev8.607
PM7_Energy_Gap_ev7.212
PM7_Global_Hardness_ev3.606
PM7_Global_Softness_ev0.2773155851358846
PM7_Chemical_Potential_ev-5.001
PM7_Electronigativity_ev5.001
PM7_Back_Donation_Energy_ev-0.9015
PM7_Electrophilicity_ev3.4678315307820298
OPENEYE_Name(2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[2-[2-chloro-5-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]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)OCCOCCOCCOCCOc3cc(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(cc1OCCOCCOCCOCCOc1cc(ccc1Cl)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C)c1scnc1C
InChI1/C58H71ClF2N6O10S/c1-35(37-6-8-38(9-7-37)44-16-19-62-47-15-12-41(60)29-45(44)47)53(69)65-42-13-14-46(59)50(30-42)77-27-25-75-23-21-73-20-22-74-24-26-76-49-28-39(51-36(2)64-34-78-51)10-11-40(49)32-63-54(70)48-31-43(68)33-67(48)55(71)52(57(3,4)5)66-56(72)58(61)17-18-58/h10-16,19,28-30,34-35,37-38,43,48,52,68H,6-9,17-18,20-27,31-33H2,1-5H3,(H,63,70)(H,65,69)(H,66,72)/f/h63,65-66H
InChI_3D1S/C58H71ClF2N6O10S/c1-35(37-6-8-38(9-7-37)44-16-19-62-47-15-12-41(60)29-45(44)47)53(69)65-42-13-14-46(59)50(30-42)77-27-25-75-23-21-73-20-22-74-24-26-76-49-28-39(51-36(2)64-34-78-51)10-11-40(49)32-63-54(70)48-31-43(68)33-67(48)55(71)52(57(3,4)5)66-56(72)58(61)17-18-58/h10-16,19,28-30,34-35,37-38,43,48,52,68H,6-9,17-18,20-27,31-33H2,1-5H3,(H,63,70)(H,65,69)(H,66,72)/t35-,37-,38+,43-,48+,52-/m1/s1
AuxInfo1/1/N:43,42,44,45,46,31,32,29,30,1,2,5,4,6,3,7,33,34,11,54,55,52,53,50,51,48,49,9,8,10,35,47,36,12,57,24,39,37,14,16,21,18,40,15,13,22,17,38,19,20,23,56,28,25,27,26,58,41,78,75,76,59,63,60,62,64,61,69,68,65,67,66,74,72,73,70,71,77/E:(3,4,5)(6,7)(8,9)(17,18)/F:m/E:m/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOFFSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28s39s43;s44s45s46s56;s11d17;d12s24;s27s36s38;s18s28;s25s47;s26s56;d25;d26;d27;d28;s40;s19s48;s20s49;s50s52;s51s53;s54s55;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;s57;s62;s63;s64;s69;/rC:21.8137,-10.9546,0;22.3261,-10.0958,0;.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;20.3211,-10.0698,0;6.844,-7.3127,0;3.4848,1.0014,0;19.9519,-13.3876,0;1.7371,0,0;20.8137,-10.946,0;2.6039,-.5053,0;21.8335,-9.2196,0;1.7414,1.0089,0;6.3539,-6.441,0;20.8285,-9.2021,0;7.8492,-7.3212,0;;8.3643,-6.4581,0;20.305,-11.807,0;19.3092,-11.8986,0;23.8583,-7.5165,0;23.1895,-3.5008,0;24.4962,-4.2494,0;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;21.71,-3.9061,0;21.2823,-3.0022,0;25.5542,-6.6147,0;26.0785,-5.0798,0;2.5941,-2.2553,0;24.755,-6.0138,0;3.8763,-3.8038,0;26.3725,-6.0373,0;22.281,-3.0829,0;18.6488,-11.1476,0;3.8529,-6.5537,0;25.75,-1.524,0;26.2405,-2.8504,0;24.4236,-2.0145,0;22.3459,-8.3609,0;19.3385,-8.319,0;9.3392,-8.2044,0;18.3386,-8.3075,0;10.3391,-8.2158,0;16.3387,-8.2846,0;12.339,-8.2388,0;15.3388,-8.2731,0;13.3389,-8.2502,0;24.9141,-3.3409,0;3.8614,-5.5537,0;25.332,-2.4324,0;2.6125,1.5125,0;19.0908,-12.8759,0;25.074,-5.0656,0;5.354,-6.4324,0;22.8584,-7.5021,0;24.0056,-2.923,0;24.3457,-8.3897,0;23.2818,-4.4965,0;23.5005,-4.3417,0;5.3687,-4.7005,0;27.982,-5.3502,0;20.3385,-8.3304,0;8.3393,-8.1929,0;17.3387,-8.2961,0;11.3391,-8.2273,0;14.3389,-8.2617,0;-.8653,-.5013,0;22.5341,-2.1154,0;20.7055,-12.7236,0;9.3642,-6.4666,0;22.0587,-11.3904,0;22.826,-10.1023,0;.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;19.8211,-10.0655,0;6.5897,-7.7432,0;3.9191,1.2491,0;19.9983,-13.8855,0;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;21.3019,-4.195,0;22.0652,-4.258,0;21.2356,-2.5043,0;20.8002,-3.1344,0;25.8833,-6.9912,0;25.2139,-6.981,0;26.0336,-4.5819,0;26.5691,-4.9835,0;2.1024,-2.1648,0;24.3008,-5.8047,0;4.3683,-3.8928,0;26.6161,-6.4739,0;18.2734,-11.4778,0;19.0243,-10.8174,0;18.3187,-10.7722,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;25.2957,-1.315,0;26.2042,-1.7329,0;25.9589,-1.0697,0;26.4495,-2.3961,0;26.0316,-3.3046,0;26.6948,-3.0593,0;24.2146,-2.4688,0;24.6325,-1.5603,0;23.9693,-1.8056,0;22.7753,-8.6171,0;21.9166,-8.1046,0;19.3443,-7.819,0;19.3328,-8.8189,0;9.3335,-8.7043,0;9.3449,-7.7044,0;18.3329,-8.8075,0;18.3443,-7.8075,0;10.3449,-7.7159,0;10.3334,-8.7158,0;16.3445,-7.7846,0;16.333,-8.7846,0;12.3333,-8.7387,0;12.3447,-7.7388,0;15.3331,-8.7731,0;15.3445,-7.7732,0;13.3447,-7.7502,0;13.3332,-8.7502,0;25.3683,-3.5499,0;3.3614,-5.5494,0;5.1003,-6.8633,0;22.6146,-7.0656,0;23.9595,-2.4251,0;28.3819,-5.6503,0;
DuplicatesCHEMBL5191756
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191756.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191756.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191756.sdf