CHEMBL5199556 (2542537) |
Formula | C24H20ClN3O4S2 |
MW | 514.01 |
InChIKey | BLOFILYJXBTPPQ-CKFYMFOVNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 54 |
Number_Heavy_Atoms | 34 |
Number_Rings | 4 |
Number_Bonds | 57 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 1 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 1 |
XLogP3 | 0 |
XLogP | 4.03 |
logP | 5.6961 |
PSA | 145.8 |
MR | 134 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -71.57573 |
PM7_Total_Energy_ev | -5577.54083 |
PM7_Electronic_Energy_ev | -51398.25193 |
PM7_Dipole_Debye | 3.15551 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.053 |
PM7_LUMO_Energy_ev | -1.097 |
PM7_COSMO_Area_square_ang | 425.46 |
PM7_COSMO_Volue_cubic_ang | 563.14 |
PM7_Electron_Affinity_ev | 1.097 |
PM7_Ionization_Energy_ev | 9.053 |
PM7_Energy_Gap_ev | 7.956 |
PM7_Global_Hardness_ev | 3.978 |
PM7_Global_Softness_ev | 0.2513826043237808 |
PM7_Chemical_Potential_ev | -5.075 |
PM7_Electronigativity_ev | 5.075 |
PM7_Back_Donation_Energy_ev | -0.9945 |
PM7_Electrophilicity_ev | 3.2372580442433385 |
OPENEYE_Name | 4-[2-[2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-4-oxo-quinazolin-3-yl]ethyl]benzenesulfonamide |
SMILES | c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)c3ccc(cc3)Cl)CCc4ccc(cc4)S(=O)(=O)N |
Canonical_SMILES | Clc1ccc(cc1)C(=O)CSc1nc2ccccc2c(=O)n1CCc1ccc(cc1)S(=O)(=O)N |
InChI | 1/C24H20ClN3O4S2/c25-18-9-7-17(8-10-18)22(29)15-33-24-27-21-4-2-1-3-20(21)23(30)28(24)14-13-16-5-11-19(12-6-16)34(26,31)32/h1-12H,13-15H2,(H2,26,31,32)/f/h26H2 |
InChI_3D | 1S/C24H20ClN3O4S2/c25-18-9-7-17(8-10-18)22(29)15-33-24-27-21-4-2-1-3-20(21)23(30)28(24)14-13-16-5-11-19(12-6-16)34(26,31)32/h1-12H,13-15H2,(H2,26,31,32) |
AuxInfo | 1/1/N:1,2,3,8,6,7,4,5,11,12,9,10,22,24,23,15,14,18,17,13,16,21,19,20,34,27,25,26,29,28,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d6;s7;d4;s5;d3;s4d5;s6d7;d8s13;s9d10;s11d12;s13;;s14;s15;s21;s22;s16d20;s19s20s24;;d19;d21;;;s20s23;s17s27d30d31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s27;s27;/rC:;0,1.0056,0;.8679,-.4977,0;5.2014,5.0085,0;6.0694,3.5062,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;6.9403,-3.0006,0;7.8079,-1.4981,0;6.0718,5.5113,0;6.9397,4.0091,0;1.7371,0,0;5.2046,4.0084,0;6.0728,-1.4979,0;1.7358,1.0056,0;7.8137,-2.5032,0;6.9454,5.0142,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;5.2068,-.9978,0;4.3391,2.5082,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;9.5457,-3.5034,0;2.6037,-1.4989,0;3.4726,4.0079,0;8.1797,-3.8693,0;9.1798,-2.1373,0;4.3394,1.5082,0;8.6797,-3.0033,0;7.8112,5.5145,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;4.7679,5.2577,0;6.0688,3.0062,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;6.9388,-3.5006,0;8.2402,-1.2469,0;6.0701,6.0113,0;7.3721,3.7579,0;4.9567,-1.4308,0;5.4568,-.5648,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;9.5457,-4.0034,0;9.9788,-3.2534,0; |
Duplicates | CHEMBL5199556 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199556.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199556.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199556.sdf |