| CHEMBL101330_m2 (1413) |
| Formula | C19H23N6O5S3 |
| MW | 511.61 |
| InChIKey | HLGJNWQZUVQMMX-ZPRGCBLKNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 3 |
| Number_Bonds | 58 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 11 |
| HB_Donor | 2 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | 2.64 |
| logP | 3.2049 |
| PSA | 202.46 |
| MR | 123.918 |
| ABS | 0.17 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 54.51023 |
| PM7_Total_Energy_ev | -5760.71542 |
| PM7_Electronic_Energy_ev | -47037.03971 |
| PM7_Dipole_Debye | 32.3202 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.964 |
| PM7_LUMO_Energy_ev | -4.822 |
| PM7_COSMO_Area_square_ang | 481.85 |
| PM7_COSMO_Volue_cubic_ang | 543.4 |
| PM7_Electron_Affinity_ev | 4.822 |
| PM7_Ionization_Energy_ev | 10.964 |
| PM7_Energy_Gap_ev | 6.142 |
| PM7_Global_Hardness_ev | 3.071 |
| PM7_Global_Softness_ev | 0.32562683165092804 |
| PM7_Chemical_Potential_ev | -7.893 |
| PM7_Electronigativity_ev | 7.893 |
| PM7_Back_Donation_Energy_ev | -0.76775 |
| PM7_Electrophilicity_ev | 10.143186095734288 |
| OPENEYE_Name | ~{N}-[4-[(~{E})-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide |
| SMILES | c1cc(ccc1NC(=O)C[n+]2c(cc(cc2C)C)C)S(=O)(=O)N=c3n(nc(s3)S(=O)(=O)N)C |
| Canonical_SMILES | O=C(C[n+]1c(C)cc(cc1C)C)Nc1ccc(cc1)S(=O)(=O)/N=c1/sc(nn1C)S(=O)(=O)N |
| InChI | 1/C19H22N6O5S3/c1-12-9-13(2)25(14(3)10-12)11-17(26)21-15-5-7-16(8-6-15)33(29,30)23-18-24(4)22-19(31-18)32(20,27)28/h5-10H,11H2,1-4H3,(H2-,20,21,26,27,28)/p+1/fC19H23N6O5S3/h21H,20H2/q+1 |
| InChI_3D | 1S/C19H22N6O5S3/c1-12-9-13(2)25(14(3)10-12)11-17(26)21-15-5-7-16(8-6-15)33(29,30)23-18-24(4)22-19(31-18)32(20,27)28/h5-10H,11H2,1-4H3,(H2-,20,21,26,27,28)/p+1/b23-18+ |
| AuxInfo | 1/6/N:15,16,17,18,1,2,3,4,5,6,19,7,10,11,8,9,14,13,12,24,25,20,21,23,22,26,29,30,27,28,31,33,32/E:(2,3)(5,6)(7,8)(9,10)(13,14)(27,28)(29,30)/F:m/E:m/CRV:25+1,26-1,32.6,33.6/rA:56nCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;;;;s7;s10;s11;;s14;d12;w13;d10s11s19;s13s18s20;;s8s14;d14;;;;;s12s13;s9s21d27d28;s12s24d29d30;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;s24;s25;/rC:1.7335,6.0079,0;-.0015,6.0079,0;1.7335,7.0131,0;-.0015,7.0131,0;-.8675,.4975,0;.8675,.4975,0;;.866,5.5104,0;.866,7.5208,0;-.8675,1.5027,0;.8675,1.5027,0;-.973,10.9708,0;-.634,9.3868,0;0,4.0104,0;0,-1,0;-1.735,2.0001,0;2.3856,2.3732,0;-2.2989,8.7492,0;0,3.0104,0;-1.8396,10.4718,0;-.134,8.5208,0;0,2.0104,0;-1.63,9.4925,0;-.7675,12.9602,0;.866,4.5104,0;-.866,4.5104,0;.866,9.5208,0;1.866,8.5208,0;-1.865,12.0682,0;.1245,11.8627,0;-.2263,10.305,0;.866,8.5208,0;-.8702,11.9655,0;2.1662,5.7573,0;-.4341,5.7573,0;2.1673,7.2618,0;-.4352,7.2618,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.6706,9.0837,0;-1.9273,8.4148,0;-2.6334,8.3776,0;.5,3.0104,0;-.5,3.0104,0;-1.1726,13.2533,0;-.3111,13.1644,0;1.299,4.2604,0; |
| Duplicates | CHEMBL101330_m2;CHEMBL1179817 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101330_m2.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101330_m2.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101330_m2.sdf |