CompChem-Database: details for selected entry

CHEMBL5188758 (2530753)

FormulaC54H64F2N6O8S
MW995.19
InChIKeyVTXUYGQQPFVQRM-OCHBSCSXNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms71
Number_Rings8
Number_Bonds142
Rotat_Bonds25
Unbranched_Chain7
Chiral_Centers4
ONatoms14
HB_Donor4
HB_Acceptor7
OpenEye_HB_Donors4
OpenEye_HB_Acceptors8
Lipinski_HB_Donors4
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP7.06
logP9.2325
PSA209.55
MR272.969
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-327.12736
PM7_Total_Energy_ev-12083.80929
PM7_Electronic_Energy_ev-174635.01457
PM7_Dipole_Debye7.25422
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.281
PM7_LUMO_Energy_ev-1.121
PM7_COSMO_Area_square_ang803.44
PM7_COSMO_Volue_cubic_ang1226.45
PM7_Electron_Affinity_ev1.121
PM7_Ionization_Energy_ev8.281
PM7_Energy_Gap_ev7.16
PM7_Global_Hardness_ev3.58
PM7_Global_Softness_ev0.27932960893854747
PM7_Chemical_Potential_ev-4.701
PM7_Electronigativity_ev4.701
PM7_Back_Donation_Energy_ev-0.895
PM7_Electrophilicity_ev3.086508519553073
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethyl-butanoyl]-~{N}-[[2-[2-[2-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]-4-(4-methylthiazol-5-yl)phenyl]methyl]-4-hydroxy-pyrrolidine-2-carboxamide
SMILESc1cc(c(cc1c2c(ncs2)C)OCCOCCOc3ccc(cc3)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]1CN([C@@H](C1)C(=O)NCc1ccc(cc1OCCOCCOc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C)c1scnc1C)C(=O)[C@H](C(C)(C)C)NC(=O)C1(F)CC1
InChI1/C54H64F2N6O8S/c1-32(34-6-8-35(9-7-34)42-18-21-57-44-17-12-38(55)27-43(42)44)49(64)60-39-13-15-41(16-14-39)69-24-22-68-23-25-70-46-26-36(47-33(2)59-31-71-47)10-11-37(46)29-58-50(65)45-28-40(63)30-62(45)51(66)48(53(3,4)5)61-52(67)54(56)19-20-54/h10-18,21,26-27,31-32,34-35,40,45,48,63H,6-9,19-20,22-25,28-30H2,1-5H3,(H,58,65)(H,60,64)(H,61,67)/f/h58,60-61H
InChI_3D1S/C54H64F2N6O8S/c1-32(34-6-8-35(9-7-34)42-18-21-57-44-17-12-38(55)27-43(42)44)49(64)60-39-13-15-41(16-14-39)69-24-22-68-23-25-70-46-26-36(47-33(2)59-31-71-47)10-11-37(46)29-58-50(65)45-28-40(63)30-62(45)51(66)48(53(3,4)5)61-52(67)54(56)19-20-54/h10-18,21,26-27,31-32,34-35,40,45,48,63H,6-9,19-20,22-25,28-30H2,1-5H3,(H,58,65)(H,60,64)(H,61,67)/t32-,34-,35+,40-,45+,48-/m1/s1
AuxInfo1/1/N:43,42,44,45,46,31,32,29,30,1,2,8,4,5,6,7,3,9,33,34,12,50,51,48,49,11,10,35,47,36,13,53,24,39,37,15,17,22,19,40,20,16,14,18,38,21,23,52,28,25,27,26,54,41,69,70,55,59,56,58,60,57,65,64,61,63,62,68,66,67,71/E:(3,4,5)(6,7)(8,9)(13,14)(15,16)(19,20)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;d3;;;;d9;;s10;s1d11;s9d14;s2;s3s14;s4d5;s6d7;s11d17;s8d10;s15;d23;;;;;;;s29;s30;;s33;;;s16s29s30;s25s35;s31s32;s35s36;s26s33s34;s24;;;;;s17;;;s48;s49;s27;s28s39s43;s44s45s46s52;s12d18;d13s24;s27s36s38;s19s28;s25s47;s26s52;d25;d26;d27;d28;s40;s20s48;s21s49;s50s51;s22;s41;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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;s53;s58;s59;s60;s65;/rC:10.9254,1.3237,0;11.9254,1.3181,0;.8707,1.5185,0;6.8588,-5.5777,0;6.844,-7.3127,0;7.864,-5.5863,0;7.8492,-7.3212,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;10.9107,-.4114,0;3.4848,1.0014,0;7.8701,-.0112,0;1.7371,0,0;10.4155,.4634,0;2.6039,-.5053,0;12.4206,.4433,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;11.9157,-.4259,0;;9.4156,.4733,0;8.8383,1.2899,0;14.9253,1.2954,0;19.1786,-.8471,0;18.0515,.1516,0;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;20.7096,-.7512,0;20.9445,-1.7233,0;16.5743,2.2805,0;18.1591,1.9354,0;2.5941,-2.2553,0;16.6753,1.2857,0;3.8763,-3.8038,0;17.4917,2.6822,0;19.9831,-1.4411,0;9.1584,2.2373,0;3.8529,-6.5537,0;16.2696,-2.2618,0;16.0591,-.8633,0;17.668,-2.0513,0;13.4206,.4377,0;9.8716,-5.6048,0;11.901,-2.1579,0;10.3789,-4.7431,0;11.3936,-3.0196,0;17.4575,-.6528,0;3.8614,-5.5537,0;16.8635,-1.4573,0;2.6125,1.5125,0;7.8828,.9904,0;17.6518,1.0683,0;5.354,-6.4324,0;14.4205,.4322,0;18.262,-1.2468,0;14.4302,2.1642,0;19.2908,.1466,0;19.0452,.0395,0;5.3687,-4.7005,0;18.9122,3.7044,0;9.3642,-6.4666,0;12.4083,-1.2961,0;10.8863,-3.8814,0;-.8653,-.5013,0;19.5385,-2.3368,0;8.8221,-.3318,0;10.6791,1.7588,0;12.1784,1.7493,0;.8707,2.0185,0;6.6119,-5.143,0;6.5897,-7.7432,0;8.1164,-5.1547,0;8.0942,-7.7571,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;10.6557,-.8415,0;3.9191,1.2491,0;7.4622,-.3003,0;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;21.168,-.5514,0;20.4334,-.3345,0;20.8889,-2.2202,0;21.4435,-1.6919,0;16.4223,2.7568,0;16.0848,2.1787,0;18.5621,1.6394,0;18.4953,2.3055,0;2.1024,-2.1648,0;16.6193,.7888,0;4.3683,-3.8928,0;17.244,3.1165,0;8.6847,2.3974,0;9.6321,2.0773,0;9.3185,2.711,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;16.6718,-2.5588,0;15.8673,-1.9648,0;15.9726,-2.664,0;15.7621,-1.2656,0;16.3561,-.4611,0;15.6568,-.5663,0;17.965,-1.6491,0;17.371,-2.4535,0;18.0702,-2.3483,0;13.4233,.9377,0;13.4178,-.0623,0;10.3025,-5.8585,0;9.4407,-5.3512,0;12.3319,-2.4116,0;11.4701,-1.9042,0;10.8098,-4.9968,0;9.9481,-4.4894,0;10.9628,-2.7659,0;11.8245,-3.2733,0;17.0553,-.3558,0;3.3614,-5.5494,0;5.1003,-6.8633,0;14.6681,-.0022,0;18.2059,-1.7437,0;18.8622,4.2019,0;
DuplicatesCHEMBL5188758
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188758.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188758.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188758.sdf