| CHEMBL104021_s0 (4142) |
| Formula | C22H30N2O7S2 |
| MW | 498.61 |
| InChIKey | NKRKWSFHPLAZOP-MPIMZMORNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 63 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 2 |
| Number_Bonds | 64 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 9 |
| HB_Donor | 2 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.46 |
| logP | 4.7735 |
| PSA | 146.84 |
| MR | 124.562 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -214.57803 |
| PM7_Total_Energy_ev | -5898.4595 |
| PM7_Electronic_Energy_ev | -53228.55742 |
| PM7_Dipole_Debye | 8.09564 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.456 |
| PM7_LUMO_Energy_ev | -0.533 |
| PM7_COSMO_Area_square_ang | 472.41 |
| PM7_COSMO_Volue_cubic_ang | 580.12 |
| PM7_Electron_Affinity_ev | 0.533 |
| PM7_Ionization_Energy_ev | 9.456 |
| PM7_Energy_Gap_ev | 8.923 |
| PM7_Global_Hardness_ev | 4.4615 |
| PM7_Global_Softness_ev | 0.2241398632746834 |
| PM7_Chemical_Potential_ev | -4.9945 |
| PM7_Electronigativity_ev | 4.9945 |
| PM7_Back_Donation_Energy_ev | -1.115375 |
| PM7_Electrophilicity_ev | 2.795587834808921 |
| OPENEYE_Name | (2~{R})-4-benzylsulfonyl-2-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butanehydroxamic acid |
| SMILES | c1ccc(cc1)CS(=O)(=O)CCC(C(=O)NO)N(CC(C)C)S(=O)(=O)c2ccc(cc2)OC |
| Canonical_SMILES | ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)CC(C)C)CCS(=O)(=O)Cc1ccccc1 |
| InChI | 1/C22H30N2O7S2/c1-17(2)15-24(33(29,30)20-11-9-19(31-3)10-12-20)21(22(25)23-26)13-14-32(27,28)16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)/f/h23H |
| InChI_3D | 1S/C22H30N2O7S2/c1-17(2)15-24(33(29,30)20-11-9-19(31-3)10-12-20)21(22(25)23-26)13-14-32(27,28)16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)/t21-/m1/s1 |
| AuxInfo | 1/1/N:14,15,16,1,2,3,4,5,6,7,8,9,18,20,19,17,22,10,11,12,21,13,23,24,25,30,28,29,26,27,31,33,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(27,28)(29,30)/F:m/E:m/CRV:32.6,33.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s10;;;s18;s13s18;s14s15s19;s13;s19s21;d13;;;;;s23;s11s16;s12s24d26d27;s17s20d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5077,9.6189,0;2.0052,10.4864,0;3.0051,8.7484,0;1.5026,9.6159,0;0,2.0104,0;3.0052,10.4835,0;2,8.7425,0;-1,7.0104,0;2.866,5.7783,0;2.5,4.4123,0;3.0052,12.2156,0;0,3.0104,0;0,6.0104,0;1.5,6.1444,0;0,5.0104,0;0,7.0104,0;2,5.2783,0;-1.5,7.8764,0;1,7.0104,0;-1.5,6.1444,0;2.366,7.3764,0;.634,8.3764,0;-1,4.0104,0;1,4.0104,0;-2.5,7.8764,0;3.5052,11.3495,0;1.5,7.8764,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0077,9.6196,0;1.7558,10.9198,0;3.2564,8.3161,0;1.0026,9.6174,0;2.616,6.2114,0;3.116,5.3453,0;3.299,6.0283,0;2.933,4.6623,0;2.067,4.1623,0;2.75,3.9793,0;2.5722,11.9656,0;3.4382,12.4656,0;2.7552,12.6486,0;-.5,3.0104,0;.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;1.067,5.8944,0;1.933,6.3944,0;.5,5.0104,0;-.5,5.0104,0;0,7.5104,0;1.567,5.0283,0;-1.25,8.3094,0;-2.75,8.3094,0; |
| Duplicates | CHEMBL104021_s0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104021_s0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104021_s0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104021_s0.sdf |