CompChem-Database: details for selected entry

CHEMBL5193003_p0 (2535456)

FormulaC54H69FN6O8S
MW981.23
InChIKeyQCXVAZSWKOYBEH-JQHHPNOINA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms70
Number_Rings7
Number_Bonds145
Rotat_Bonds28
Unbranched_Chain13
Chiral_Centers4
ONatoms14
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors10
Lipinski_HB_Donors4
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP6.84
logP8.8582
PSA201.71
MR275.279
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-284.20231
PM7_Total_Energy_ev-11685.20136
PM7_Electronic_Energy_ev-173650.26301
PM7_Dipole_Debye5.30461
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.463
PM7_LUMO_Energy_ev-1.373
PM7_COSMO_Area_square_ang790.04
PM7_COSMO_Volue_cubic_ang1248.12
PM7_Electron_Affinity_ev1.373
PM7_Ionization_Energy_ev8.463
PM7_Energy_Gap_ev7.09
PM7_Global_Hardness_ev3.545
PM7_Global_Softness_ev0.2820874471086037
PM7_Chemical_Potential_ev-4.918
PM7_Electronigativity_ev4.918
PM7_Back_Donation_Energy_ev-0.88625
PM7_Electrophilicity_ev3.4113856135401974
OPENEYE_Name(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESc1cc(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NCCOCCOCCOCCOc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)O
Canonical_SMILESO[C@H]1CN([C@@H](C1)C(=O)NCc1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NCCOCCOCCOCCOc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI1/C54H69FN6O8S/c1-35(38-10-12-39(13-11-38)45-20-21-56-47-19-14-41(55)30-46(45)47)51(63)60-42-15-17-44(18-16-42)69-29-28-68-27-26-67-25-24-66-23-22-57-50(54(3,4)5)53(65)61-33-43(62)31-48(61)52(64)58-32-37-6-8-40(9-7-37)49-36(2)59-34-70-49/h6-9,14-21,30,34-35,38-39,43,48,50,57,62H,10-13,22-29,31-33H2,1-5H3,(H,58,64)(H,60,63)/f/h58,60H
InChI_3D1S/C54H69FN6O8S/c1-35(38-10-12-39(13-11-38)45-20-21-56-47-19-14-41(55)30-46(45)47)51(63)60-42-15-17-44(18-16-42)69-29-28-68-27-26-67-25-24-66-23-22-57-50(54(3,4)5)53(65)61-33-43(62)31-48(61)52(64)58-32-37-6-8-40(9-7-37)49-36(2)59-34-70-49/h6-9,14-21,30,34-35,38-39,43,48,50,57,62H,10-13,22-29,31-33H2,1-5H3,(H,58,64)(H,60,63)/t35-,38-,39+,43-,48+,50-/m1/s1
AuxInfo1/1/N:39,38,40,41,42,3,4,1,2,30,31,28,29,10,6,7,8,9,5,11,13,44,45,48,49,51,50,47,46,12,32,43,33,14,53,24,18,36,34,16,22,20,37,21,17,15,19,35,23,52,27,25,26,54,69,55,60,59,56,58,57,64,63,61,62,66,68,67,65,70/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d6;s7;d5;;;d11;;s12;s1d2;s11d15;s3d4;s5s15;s6d7;s8d9;s10d12;s16;d23;;;;;;s28;s29;;;s17s28s29;s25s32;s30s31;s32s33;s24;;;;;s18;;s44;;s46;;s48;;s50;s26;s27s36s39;s40s41s42s52;s13d19;d14s24;s26s33s35;s20s27;s25s43;s44s52;d25;d26;d27;s37;s21s46;s45s48;s47s50;s49s51;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;s53;s58;s59;s60;s64;/rC:9.3859,-.4109,0;8.3751,.9992,0;10.2029,.1747,0;9.1921,1.5849,0;.8707,1.5185,0;7.594,-7.319,0;7.6088,-5.5841,0;8.5992,-7.3276,0;8.6139,-5.5927,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;6.1201,-1.0695,0;1.7371,0,0;8.4761,.0043,0;2.6039,-.5053,0;10.1101,1.1756,0;1.7414,1.0089,0;7.1039,-6.4473,0;9.1142,-6.4644,0;;7.6634,-.5783,0;7.6601,-1.5783,0;11.6374,3.336,0;14.8396,4.2456,0;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;12.3939,5.1016,0;13.8794,5.7527,0;2.5941,-2.2553,0;13.0597,4.3556,0;3.8763,-3.8038,0;12.9007,5.9654,0;8.4663,-2.1699,0;3.8529,-6.5537,0;17.4503,5.7234,0;16.0875,6.101,0;17.0727,4.3605,0;10.9229,1.7582,0;15.6951,3.0062,0;15.1877,2.1444,0;10.6216,-5.6112,0;11.1289,-4.7495,0;14.173,.421,0;13.6657,-.4408,0;12.1436,-3.026,0;12.651,-2.1643,0;15.7098,4.7382,0;3.8614,-5.5537,0;16.5801,5.2308,0;2.6125,1.5125,0;6.7058,-1.882,0;13.9778,4.7529,0;5.354,-6.4324,0;11.7356,2.3408,0;16.2024,3.8679,0;10.7265,3.7486,0;14.8311,3.2456,0;5.3687,-4.7005,0;13.4504,7.6268,0;10.1142,-6.473,0;14.6804,1.2827,0;11.6363,-3.8877,0;13.1583,-1.3025,0;-.8653,-.5013,0;6.7151,-.2602,0;9.4343,-.9085,0;7.9193,1.2049,0;10.6577,-.0329,0;9.1415,2.0823,0;.8707,2.0185,0;7.3397,-7.7495,0;7.3618,-5.1493,0;8.8442,-7.7634,0;8.8664,-5.161,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;5.6201,-1.0672,0;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;11.9912,5.3979,0;12.0574,4.7317,0;14.3794,5.7497,0;13.9343,6.2496,0;2.1024,-2.1648,0;13.3061,3.9205,0;4.3683,-3.8928,0;12.4452,6.1716,0;8.1705,-2.573,0;8.7621,-1.7667,0;8.8694,-2.4656,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;17.6966,5.2883,0;17.204,6.1585,0;17.8854,5.9697,0;16.5226,6.3473,0;15.6523,5.8547,0;15.8412,6.5361,0;16.6376,4.1142,0;17.5078,4.6068,0;17.319,3.9254,0;10.6315,2.1646,0;11.2142,1.3518,0;15.2642,3.2599,0;16.1259,2.7525,0;15.6186,1.8908,0;14.7569,2.3981,0;11.0524,-5.8649,0;10.1907,-5.3575,0;10.698,-4.4958,0;11.5598,-5.0032,0;13.7422,.6746,0;14.6039,.1673,0;14.0965,-.6945,0;13.2348,-.1871,0;12.5745,-3.2797,0;11.7127,-2.7723,0;12.2201,-1.9106,0;13.0818,-2.4179,0;15.4635,5.1733,0;3.3614,-5.5494,0;5.1003,-6.8633,0;12.1911,2.1345,0;16.7024,3.8637,0;13.1178,8.0002,0;
DuplicatesCHEMBL5193003_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193003_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193003_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193003_p0.sdf