| CHEMBL5198292 (2541205) |
| Formula | C20H23N3O7S2 |
| MW | 481.54 |
| InChIKey | GIHZXUFHZDVACK-XBTAAFKLNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 3 |
| Number_Bonds | 57 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 10 |
| HB_Donor | 2 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.23 |
| logP | 3.7803 |
| PSA | 167.73 |
| MR | 120.921 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -224.77556 |
| PM7_Total_Energy_ev | -5746.1421 |
| PM7_Electronic_Energy_ev | -46691.52879 |
| PM7_Dipole_Debye | 8.18165 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.274 |
| PM7_LUMO_Energy_ev | -1.38 |
| PM7_COSMO_Area_square_ang | 461.21 |
| PM7_COSMO_Volue_cubic_ang | 517.82 |
| PM7_Electron_Affinity_ev | 1.38 |
| PM7_Ionization_Energy_ev | 9.274 |
| PM7_Energy_Gap_ev | 7.894 |
| PM7_Global_Hardness_ev | 3.947 |
| PM7_Global_Softness_ev | 0.25335697998479856 |
| PM7_Chemical_Potential_ev | -5.327 |
| PM7_Electronigativity_ev | 5.327 |
| PM7_Back_Donation_Energy_ev | -0.98675 |
| PM7_Electrophilicity_ev | 3.5947465163415253 |
| OPENEYE_Name | propyl ~{N}-[2-[(4-morpholinosulfonylbenzoyl)amino]thiophene-3-carbonyl]carbamate |
| SMILES | c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OCCC)S(=O)(=O)N3CCOCC3 |
| Canonical_SMILES | CCCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N1CCOCC1 |
| InChI | 1/C20H23N3O7S2/c1-2-10-30-20(26)22-18(25)16-7-13-31-19(16)21-17(24)14-3-5-15(6-4-14)32(27,28)23-8-11-29-12-9-23/h3-7,13H,2,8-12H2,1H3,(H,21,24)(H,22,25,26)/f/h21-22H |
| InChI_3D | 1S/C20H23N3O7S2/c1-2-10-30-20(26)22-18(25)16-7-13-31-19(16)21-17(24)14-3-5-15(6-4-14)32(27,28)23-8-11-29-12-9-23/h3-7,13H,2,8-12H2,1H3,(H,21,24)(H,22,25,26) |
| AuxInfo | 1/1/N:18,19,1,2,3,4,5,14,15,20,16,17,6,7,9,8,11,12,10,13,22,23,21,24,25,26,27,28,29,30,31,32/E:(3,4)(5,6)(8,9)(11,12)(27,28)/F:m/E:m/CRV:32.6/rA:55nCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s7;s8;;;;s14;s15;;s18;s19;s14s15;s10s11;s12s13;d11;d12;d13;;;s16s17;s13s20;s6s10;s9s21d27d28;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s23;/rC:0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;2.2351,-8.5503,0;1.2351,-8.5491,0;.8675,-4.5079,0;2.5432,-7.5974,0;.8675,-2.4975,0;1.7335,-7.0079,0;.8675,-5.5079,0;3.4942,-7.2882,0;4.6529,-6.0008,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;7.7136,-4.095,0;6.7626,-4.4042,0;5.8117,-4.7134,0;.8675,-.4975,0;1.7335,-6.0079,0;3.7019,-6.31,0;.0015,-6.0079,0;4.2375,-7.9572,0;5.3962,-6.6698,0;-.1325,-1.4975,0;1.8675,-1.4975,0;.8675,1.5129,0;4.8607,-5.0226,0;.9214,-7.5992,0;.8675,-1.4975,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;2.529,-8.9548,0;.942,-8.9542,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.559,-3.6195,0;7.8682,-4.5705,0;8.1891,-3.9404,0;6.9172,-4.8797,0;6.608,-3.9287,0;5.9663,-5.1889,0;5.657,-4.2379,0;2.1665,-5.7579,0;3.3303,-5.9755,0; |
| Duplicates | CHEMBL5198292 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198292.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198292.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198292.sdf |