| CHEMBL110141 (10939) |
| Formula | C21H27NO4S |
| MW | 389.51 |
| InChIKey | XFUCTBARHGSHFG-MPIMZMORNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 2 |
| Number_Bonds | 55 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 6 |
| Chiral_Centers | 0 |
| ONatoms | 5 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.01 |
| logP | 5.3803 |
| PSA | 91.85 |
| MR | 109.745 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -158.19644 |
| PM7_Total_Energy_ev | -4489.11111 |
| PM7_Electronic_Energy_ev | -33827.99643 |
| PM7_Dipole_Debye | 4.58175 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.171 |
| PM7_LUMO_Energy_ev | -0.219 |
| PM7_COSMO_Area_square_ang | 432.93 |
| PM7_COSMO_Volue_cubic_ang | 487.07 |
| PM7_Electron_Affinity_ev | 0.219 |
| PM7_Ionization_Energy_ev | 9.171 |
| PM7_Energy_Gap_ev | 8.952 |
| PM7_Global_Hardness_ev | 4.476 |
| PM7_Global_Softness_ev | 0.22341376228775692 |
| PM7_Chemical_Potential_ev | -4.695 |
| PM7_Electronigativity_ev | 4.695 |
| PM7_Back_Donation_Energy_ev | -1.119 |
| PM7_Electrophilicity_ev | 2.4623575737265417 |
| OPENEYE_Name | 7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid |
| SMILES | c1cc(ccc1Cc2ccc(cc2)NS(=O)(=O)C)CCCCCCC(=O)O |
| Canonical_SMILES | OC(=O)CCCCCCc1ccc(cc1)Cc1ccc(cc1)NS(=O)(=O)C |
| InChI | 1/C21H27NO4S/c1-27(25,26)22-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(23)24/h8-15,22H,2-7,16H2,1H3,(H,23,24)/f/h23H |
| InChI_3D | 1S/C21H27NO4S/c1-27(25,26)22-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(23)24/h8-15,22H,2-7,16H2,1H3,(H,23,24) |
| AuxInfo | 1/1/N:14,20,21,18,19,16,17,3,4,1,2,5,6,7,8,15,11,9,10,12,13,22,23,26,24,25,27/E:(8,9)(10,11)(12,13)(14,15)(23,24)(25,26)/F:14,20,21,18,19,16,17,3,4,1,2,5,6,7,8,15,11,9,10,12,13,22,26,23,24,25,27/E:(8,9)(10,11)(12,13)(14,15)(25,26)/CRV:27.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;s9s10;s11;s13;s16;s17;s18;s19s20;s12;d13;;;s13;s14s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;;0,-2,0;0,2.0104,0;0,-4.0104,0;0,9.0104,0;1.7321,-6.0104,0;0,-1,0;0,3.0104,0;0,8.0104,0;0,4.0104,0;0,7.0104,0;0,5.0104,0;0,6.0104,0;0,-5.0104,0;.866,9.5104,0;.366,-6.3764,0;1.366,-4.6444,0;-.866,9.5104,0;.866,-5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;1.9821,-5.5774,0;1.4821,-6.4434,0;2.1651,-6.2604,0;-.5,-1,0;.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.433,-5.2604,0;-.866,10.0104,0; |
| Duplicates | CHEMBL110141 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110141.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110141.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110141.sdf |