CHEMBL5199781 (2542776) |
Formula | C24H21N3O5S |
MW | 463.51 |
InChIKey | KVPQTFAFTQASMG-SWUIVHNENA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 54 |
Number_Heavy_Atoms | 33 |
Number_Rings | 4 |
Number_Bonds | 57 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 8 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.06 |
logP | 5.6728 |
PSA | 128.99 |
MR | 125.372 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -83.64224 |
PM7_Total_Energy_ev | -5441.6738 |
PM7_Electronic_Energy_ev | -45469.04621 |
PM7_Dipole_Debye | 5.92809 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.776 |
PM7_LUMO_Energy_ev | -1.422 |
PM7_COSMO_Area_square_ang | 456.54 |
PM7_COSMO_Volue_cubic_ang | 517.75 |
PM7_Electron_Affinity_ev | 1.422 |
PM7_Ionization_Energy_ev | 8.776 |
PM7_Energy_Gap_ev | 7.354 |
PM7_Global_Hardness_ev | 3.677 |
PM7_Global_Softness_ev | 0.27196083763937995 |
PM7_Chemical_Potential_ev | -5.099 |
PM7_Electronigativity_ev | 5.099 |
PM7_Back_Donation_Energy_ev | -0.91925 |
PM7_Electrophilicity_ev | 3.535463829208594 |
OPENEYE_Name | 6-methoxy-2-(2-methoxyphenyl)-~{N}-(4-sulfamoylphenyl)quinoline-4-carboxamide |
SMILES | c1ccc(c(c1)c2cc(c3cc(ccc3n2)OC)C(=O)Nc4ccc(cc4)S(=O)(=O)N)OC |
Canonical_SMILES | COc1ccc2c(c1)c(cc(n2)c1ccccc1OC)C(=O)Nc1ccc(cc1)S(=O)(=O)N |
InChI | 1/C24H21N3O5S/c1-31-16-9-12-21-19(13-16)20(14-22(27-21)18-5-3-4-6-23(18)32-2)24(28)26-15-7-10-17(11-8-15)33(25,29)30/h3-14H,1-2H3,(H,26,28)(H2,25,29,30)/f/h26H,25H2 |
InChI_3D | 1S/C24H21N3O5S/c1-31-16-9-12-21-19(13-16)20(14-22(27-21)18-5-3-4-6-23(18)32-2)24(28)26-15-7-10-17(11-8-15)33(25,29)30/h3-14H,1-2H3,(H,26,28)(H2,25,29,30) |
AuxInfo | 1/1/N:23,24,1,2,3,7,5,6,8,9,10,4,11,12,17,18,20,14,13,15,16,21,19,22,26,27,25,28,29,30,31,32,33/E:(7,8)(10,11)(29,30)/F:m/E:m/CRV:33.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;;s11;d3;d12s13;s4d13;s5d6;s8d11;d7s14;s9d10;s12s14;s15;;;s16d21;;s17s22;d22;;;s18s23;s19s24;s20s26d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s26;s26;s27;/rC:5.2246,2.9974,0;6.0909,2.4978,0;4.3559,2.502,0;.8707,1.5185,0;2.5857,-3.5027,0;4.3207,-3.5124,0;6.0885,1.4926,0;0,1.0089,0;2.5801,-4.5079,0;4.3151,-4.5176,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;3.456,-3.0101,0;;5.2198,.987,0;3.4448,-5.0205,0;3.4848,1.0014,0;2.5983,-1.5053,0;-1.732,-.0025,0;6.0822,-.5151,0;2.6125,1.5125,0;3.4336,-7.0204,0;3.4615,-2.0101,0;1.7295,-2.0004,0;2.4392,-6.0149,0;4.4392,-6.026,0;-.8653,-.5013,0;5.2174,-.013,0;3.4392,-6.0204,0;5.2257,3.4974,0;6.5241,2.7474,0;3.9238,2.7536,0;.8707,2.0185,0;2.1545,-3.2497,0;4.7547,-3.2642,0;6.5216,1.2429,0;-.4338,1.2576,0;2.145,-4.7542,0;4.7474,-4.7687,0;.8712,-.9993,0;3.9121,-.2597,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;6.3332,-.0826,0;5.8312,-.9475,0;6.5146,-.7661,0;2.9992,-7.268,0;3.8652,-7.2728,0;3.8959,-1.7625,0; |
Duplicates | CHEMBL5199781 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199781.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199781.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199781.sdf |