CompChem-Database: details for selected entry

CHEMBL5185933_p7 (2527758)

FormulaC53H68FN6O5S
MW920.22
InChIKeyJFVFMKGVYFTATE-KNJQIACTNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms134
Number_Heavy_Atoms66
Number_Rings7
Number_Bonds140
Rotat_Bonds24
Unbranched_Chain9
Chiral_Centers4
ONatoms11
HB_Donor4
HB_Acceptor6
OpenEye_HB_Donors5
OpenEye_HB_Acceptors6
Lipinski_HB_Donors4
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.41
logP9.3418
PSA178.6
MR268.475
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-65.54651
PM7_Total_Energy_ev-10659.11014
PM7_Electronic_Energy_ev-143957.75669
PM7_Dipole_Debye41.78263
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.83
PM7_LUMO_Energy_ev-3.433
PM7_COSMO_Area_square_ang824.55
PM7_COSMO_Volue_cubic_ang1175.79
PM7_Electron_Affinity_ev3.433
PM7_Ionization_Energy_ev9.83
PM7_Energy_Gap_ev6.397
PM7_Global_Hardness_ev3.1985
PM7_Global_Softness_ev0.3126465530717524
PM7_Chemical_Potential_ev-6.6315
PM7_Electronigativity_ev6.6315
PM7_Back_Donation_Energy_ev-0.799625
PM7_Electrophilicity_ev6.874596256057527
OPENEYE_Name7-[4-[[(2~{R})-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanoyl]amino]phenoxy]heptyl-[(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+]CCCCCCCOc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)O
Canonical_SMILESO[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)[NH2+]CCCCCCCOc1ccc(cc1)NC(=O)[C@@H]([C@@H]1CC[C@@H](CC1)c1ccnc2c1cc(F)cc2)C)C(=O)NCc1ccc(cc1)c1scnc1C
InChI1/C53H67FN6O5S/c1-34(37-15-17-38(18-16-37)44-25-27-55-46-24-19-40(54)29-45(44)46)50(62)59-41-20-22-43(23-21-41)65-28-10-8-6-7-9-26-56-49(53(3,4)5)52(64)60-32-42(61)30-47(60)51(63)57-31-36-11-13-39(14-12-36)48-35(2)58-33-66-48/h11-14,19-25,27,29,33-34,37-38,42,47,49,56,61H,6-10,15-18,26,28,30-32H2,1-5H3,(H,57,63)(H,59,62)/p+1/fC53H68FN6O5S/h56-57,59H/q+1
InChI_3D1S/C53H67FN6O5S/c1-34(37-15-17-38(18-16-37)44-25-27-55-46-24-19-40(54)29-45(44)46)50(62)59-41-20-22-43(23-21-41)65-28-10-8-6-7-9-26-56-49(53(3,4)5)52(64)60-32-42(61)30-47(60)51(63)57-31-36-11-13-39(14-12-36)48-35(2)58-33-66-48/h11-14,19-25,27,29,33-34,37-38,42,47,49,56,61H,6-10,15-18,26,28,30-32H2,1-5H3,(H,57,63)(H,59,62)/p+1/t34-,37-,38+,42-,47+,49-/m1/s1
AuxInfo1/1/N:39,38,40,41,42,44,45,46,47,48,3,4,1,2,30,31,28,29,10,6,7,8,9,5,11,49,13,50,12,32,43,33,14,52,24,18,36,34,16,22,20,37,21,17,15,19,35,23,51,27,25,26,53,65,54,59,58,55,57,56,63,62,60,61,64,66/E:(3,4,5)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/F:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;s45;s46;s47;s48;s26;s27s36s39;s40s41s42s51;s13d19;d14s24;s26s33s35;s20s27;s25s43;s49s51;d25;d26;d27;s37;s21s50;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;s52;s57;s58;s59;s63;s59;/rC:-5.645,-4.1483,0;-7.0438,-3.1218,0;-6.2397,-4.9587,0;-7.6385,-3.9322,0;.8707,1.5185,0;-1.7119,-7.265,0;-1.7073,-5.53,0;-2.7171,-7.2623,0;-2.7125,-5.5273,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;-4.95,-.89,0;1.7371,0,0;-6.0501,-3.234,0;2.6039,-.5053,0;-7.2395,-4.8548,0;1.7414,1.0089,0;-1.2121,-6.3988,0;-3.2225,-6.3935,0;;-5.4584,-2.4278,0;-4.4584,-2.4356,0;-8.0204,-7.3827,0;-8.9656,-10.5745,0;.2902,-5.5367,0;2.9346,-3.1956,0;1.6106,-2.0742,0;2.2849,-3.9626,0;.961,-2.8413,0;-9.7943,-8.1194,0;-10.4619,-9.5976,0;2.5941,-2.2553,0;-9.0558,-8.7935,0;1.2948,-3.7894,0;-10.6637,-8.6165,0;-3.8759,-3.2484,0;1.2875,-6.5393,0;-10.4725,-13.1686,0;-10.8349,-11.8016,0;-9.1055,-12.8062,0;-7.8311,-5.661,0;-6.2316,-9.8496,0;-6.7339,-10.7143,0;-5.7293,-8.9849,0;-7.2362,-11.579,0;-5.2271,-8.1202,0;-7.7385,-12.4437,0;-4.7248,-7.2555,0;-9.4679,-11.4392,0;1.2902,-5.5394,0;-9.9702,-12.3039,0;2.6125,1.5125,0;-4.1441,-1.4848,0;-9.4633,-9.7071,0;-.2121,-6.4014,0;-8.4228,-6.4672,0;-8.6032,-11.9415,0;-7.0264,-7.4919,0;-7.9656,-10.5771,0;-.2075,-4.6694,0;-12.3311,-9.1477,0;-4.2225,-6.3908,0;-.8653,-.5013,0;-5.7659,-1.4759,0;-5.1479,-4.2022,0;-7.2443,-2.6638,0;-6.0372,-5.4159,0;-8.1353,-3.8761,0;.8707,2.0185,0;-1.4624,-7.6983,0;-1.4555,-5.098,0;-2.967,-7.6954,0;-2.9601,-5.0929,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;-4.9468,-.3901,0;3.3683,-2.9467,0;3.2546,-3.5798,0;1.179,-1.8218,0;1.7847,-1.6055,0;2.7173,-4.2138,0;2.1136,-4.4324,0;.5258,-3.0876,0;.6421,-2.4561,0;-10.0861,-7.7134,0;-9.4207,-7.787,0;-10.4645,-10.0976,0;-10.9595,-9.6469,0;3.0869,-2.1702,0;-8.6234,-9.0447,0;.8018,-3.8729,0;-10.8648,-8.1587,0;-3.4695,-2.9571,0;-4.2823,-3.5397,0;-3.5846,-3.6548,0;1.7875,-6.5407,0;.7875,-6.538,0;1.2862,-7.0393,0;-10.0401,-13.4197,0;-10.9048,-12.9174,0;-10.7236,-13.6009,0;-11.086,-12.2339,0;-10.5837,-11.3692,0;-11.2672,-11.5504,0;-8.8543,-12.3738,0;-9.3566,-13.2385,0;-8.6731,-13.0573,0;-7.428,-5.9568,0;-8.2342,-5.3652,0;-6.664,-9.5985,0;-5.7993,-10.1008,0;-6.3016,-10.9655,0;-7.1663,-10.4632,0;-6.1617,-8.7338,0;-5.297,-9.2361,0;-6.8038,-11.8302,0;-7.6685,-11.3279,0;-5.6594,-7.8691,0;-4.7947,-8.3714,0;-7.9896,-12.8761,0;-7.3061,-12.6949,0;-5.1571,-7.0044,0;-4.2924,-7.5067,0;-9.9002,-11.188,0;1.7902,-5.5407,0;.0368,-6.8351,0;-8.9198,-6.4125,0;-8.8543,-12.3738,0;-12.7008,-8.811,0;-8.352,-11.5091,0;
DuplicatesCHEMBL5185933_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185933_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185933_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185933_p7.sdf