| CHEMBL100995 (1051) |
| Formula | C19H27N3O7S3 |
| MW | 505.62 |
| InChIKey | SEOWGALNHHOXTH-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 2 |
| Number_Bonds | 60 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 10 |
| HB_Donor | 2 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 0.82 |
| logP | 4.7011 |
| PSA | 164.09 |
| MR | 125.048 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -229.35789 |
| PM7_Total_Energy_ev | -5853.60894 |
| PM7_Electronic_Energy_ev | -48703.33029 |
| PM7_Dipole_Debye | 9.88444 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.836 |
| PM7_LUMO_Energy_ev | -0.328 |
| PM7_COSMO_Area_square_ang | 477.15 |
| PM7_COSMO_Volue_cubic_ang | 564.63 |
| PM7_Electron_Affinity_ev | 0.328 |
| PM7_Ionization_Energy_ev | 8.836 |
| PM7_Energy_Gap_ev | 8.508 |
| PM7_Global_Hardness_ev | 4.254 |
| PM7_Global_Softness_ev | 0.23507287259050305 |
| PM7_Chemical_Potential_ev | -4.582 |
| PM7_Electronigativity_ev | 4.582 |
| PM7_Back_Donation_Energy_ev | -1.0635 |
| PM7_Electrophilicity_ev | 2.467645039962388 |
| OPENEYE_Name | ~{N}-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylsulfonyl-amino]ethyl]phenyl]methanesulfonamide |
| SMILES | c1cc(ccc1CCN(CCOc2ccc(cc2)NS(=O)(=O)C)S(=O)(=O)C)NS(=O)(=O)C |
| Canonical_SMILES | CS(=O)(=O)Nc1ccc(cc1)CCN(S(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C |
| InChI | 1/C19H27N3O7S3/c1-30(23,24)20-17-6-4-16(5-7-17)12-13-22(32(3,27)28)14-15-29-19-10-8-18(9-11-19)21-31(2,25)26/h4-11,20-21H,12-15H2,1-3H3 |
| InChI_3D | 1S/C19H27N3O7S3/c1-30(23,24)20-17-6-4-16(5-7-17)12-13-22(32(3,27)28)14-15-29-19-10-8-18(9-11-19)21-31(2,25)26/h4-11,20-21H,12-15H2,1-3H3 |
| AuxInfo | 1/0/N:13,14,15,1,2,3,4,5,6,7,8,16,17,18,19,9,10,11,12,20,21,22,23,24,25,26,27,28,29,30,31,32/E:(4,5)(6,7)(8,9)(10,11)(23,24)(25,26)(27,28)/CRV:30.6,31.6,32.6/rA:59cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;;s9;s16;;s18;s10;s11;s17s18;;;;;;;s12s19;s13s20d23d24;s14s21d25d26;s15s22d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,-7.0129,0;3.4656,-7.0129,0;1.7306,-6.0077,0;3.4656,-6.0077,0;;0,2.0104,0;2.5981,-7.5104,0;2.5981,-5.5,0;-1.7321,4.7604,0;.866,-10.2604,0;-1.7321,-4,0;0,-1,0;0,-2,0;.866,-3.5,0;1.7321,-4,0;0,3.7604,0;2.5981,-9.2604,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;2.2321,-10.6264,0;1.2321,-8.8944,0;-.366,-4.366,0;-1.366,-2.634,0;2.5981,-4.5,0;-.866,4.2604,0;1.7321,-9.7604,0;-.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2979,-7.2635,0;3.8982,-7.2635,0;1.2968,-5.759,0;3.8993,-5.759,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;.616,-9.8274,0;1.116,-10.6934,0;.433,-10.5104,0;-1.9821,-3.567,0;-1.4821,-4.433,0;-2.1651,-4.25,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;.616,-3.933,0;1.116,-3.067,0;1.9821,-3.567,0;1.4821,-4.433,0;.433,4.0104,0;3.0311,-9.5104,0; |
| Duplicates | CHEMBL100995 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100995.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100995.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100995.sdf |