CompChem-Database: details for selected entry

CHEMBL5193003_p7 (2535457)

FormulaC54H70FN6O8S
MW982.24
InChIKeyQCXVAZSWKOYBEH-XIPCSMBTNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms140
Number_Heavy_Atoms70
Number_Rings7
Number_Bonds146
Rotat_Bonds28
Unbranched_Chain13
Chiral_Centers4
ONatoms14
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors4
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP6.84
logP7.4411
PSA206.29
MR276.537
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-172.10288
PM7_Total_Energy_ev-11693.43568
PM7_Electronic_Energy_ev-177531.96451
PM7_Dipole_Debye14.98333
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.204
PM7_LUMO_Energy_ev-3.07
PM7_COSMO_Area_square_ang762.51
PM7_COSMO_Volue_cubic_ang1255.13
PM7_Electron_Affinity_ev3.07
PM7_Ionization_Energy_ev10.204
PM7_Energy_Gap_ev7.134
PM7_Global_Hardness_ev3.567
PM7_Global_Softness_ev0.28034763106251753
PM7_Chemical_Potential_ev-6.637
PM7_Electronigativity_ev6.637
PM7_Back_Donation_Energy_ev-0.89175
PM7_Electrophilicity_ev6.174624194000561
OPENEYE_Name2-[2-[2-[2-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]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(ccc1c2c(ncs2)C)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)[NH2+]CCOCCOCCOCCOc4ccc(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)[NH2+]CCOCCOCCOCCOc1ccc(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)/p+1/fC54H70FN6O8S/h57-58,60H/q+1
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)/p+1/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:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s60;/rC:20.1623,9.9206,0;21.5551,8.8859,0;19.5629,9.1137,0;20.9556,8.079,0;.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;3.4848,1.0014,0;23.0717,11.5438,0;1.7371,0,0;21.1554,9.8026,0;2.6039,-.5053,0;19.9565,8.1888,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;;21.7517,10.6053,0;21.45,11.5587,0;17.7704,6.6985,0;17.1759,2.8596,0;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;15.9922,5.9722,0;15.3159,4.498,0;2.5941,-2.2553,0;16.7268,5.2937,0;3.8763,-3.8038,0;15.1199,5.4802,0;20.5017,11.8762,0;3.8529,-6.5537,0;18.3921,.9832,0;17.023,.6288,0;18.0377,2.3522,0;19.3601,7.3861,0;14.9451,3.0126,0;14.4378,2.1508,0;9.8716,-5.6048,0;10.3789,-4.7431,0;13.4231,.4273,0;12.9157,-.4344,0;11.3936,-3.0196,0;11.901,-2.1579,0;16.6686,1.9979,0;3.8614,-5.5537,0;17.5303,1.4905,0;2.6125,1.5125,0;22.2661,12.139,0;16.3139,4.3825,0;5.354,-6.4324,0;18.7638,6.5834,0;15.8068,2.5052,0;17.3734,7.6163,0;18.1759,2.8511,0;5.3687,-4.7005,0;13.4494,4.9588,0;9.3642,-6.4666,0;13.9304,1.2891,0;10.8863,-3.8814,0;12.4083,-1.2961,0;-.8653,-.5013,0;22.7519,10.5916,0;19.9645,10.3798,0;22.0518,8.8291,0;19.0664,9.1727,0;21.1555,7.6207,0;.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;3.9191,1.2491,0;23.5486,11.6941,0;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;15.7028,6.3799,0;16.3677,6.3023,0;15.3104,3.998,0;14.8181,4.4515,0;2.1024,-2.1648,0;17.1576,5.04,0;4.3683,-3.8928,0;14.9215,5.9391,0;20.6604,12.3504,0;20.3429,11.4021,0;20.0276,12.035,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;18.6457,1.414,0;18.1384,.5523,0;18.8229,.7295,0;17.4538,.3751,0;16.5921,.8824,0;16.7693,.1979,0;18.4685,2.0986,0;17.6068,2.6059,0;18.2914,2.7831,0;18.9588,7.6843,0;19.7615,7.0879,0;15.1988,3.4434,0;14.5142,3.2662,0;14.0069,2.4045,0;14.8686,1.8971,0;10.3025,-5.8585,0;9.4407,-5.3512,0;9.9481,-4.4894,0;10.8098,-4.9968,0;12.9922,.681,0;13.8539,.1737,0;13.3466,-.6881,0;12.4848,-.1807,0;11.8245,-3.2733,0;10.9628,-2.7659,0;11.4701,-1.9042,0;12.3319,-2.4116,0;16.4149,1.567,0;3.3614,-5.5494,0;5.1003,-6.8633,0;18.9623,6.1245,0;16.0605,2.9361,0;13.0817,5.2977,0;15.5532,2.0743,0;
DuplicatesCHEMBL5193003_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193003_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193003_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193003_p7.sdf