| CHEMBL105430_s0_p0 (5636) |
| Formula | C20H26N2O7S |
| MW | 438.49 |
| InChIKey | VQPXWWJGBZIGAX-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 2 |
| Number_Bonds | 57 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 1 |
| ONatoms | 9 |
| HB_Donor | 4 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.38 |
| logP | 2.7259 |
| PSA | 142.57 |
| MR | 111.963 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -240.01709 |
| PM7_Total_Energy_ev | -5422.98084 |
| PM7_Electronic_Energy_ev | -47268.40998 |
| PM7_Dipole_Debye | 8.27922 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.092 |
| PM7_LUMO_Energy_ev | -0.396 |
| PM7_COSMO_Area_square_ang | 396.25 |
| PM7_COSMO_Volue_cubic_ang | 524.55 |
| PM7_Electron_Affinity_ev | 0.396 |
| PM7_Ionization_Energy_ev | 9.092 |
| PM7_Energy_Gap_ev | 8.696 |
| PM7_Global_Hardness_ev | 4.348 |
| PM7_Global_Softness_ev | 0.22999080036798528 |
| PM7_Chemical_Potential_ev | -4.744 |
| PM7_Electronigativity_ev | 4.744 |
| PM7_Back_Donation_Energy_ev | -1.087 |
| PM7_Electrophilicity_ev | 2.588033118675253 |
| OPENEYE_Name | methyl 2-[4-[2-[[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenoxy]acetate |
| SMILES | c1cc(ccc1CCNCC(c2ccc(c(c2)NS(=O)(=O)C)O)O)OCC(=O)OC |
| Canonical_SMILES | COC(=O)COc1ccc(cc1)CCNC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O |
| InChI | 1/C20H26N2O7S/c1-28-20(25)13-29-16-6-3-14(4-7-16)9-10-21-12-19(24)15-5-8-18(23)17(11-15)22-30(2,26)27/h3-8,11,19,21-24H,9-10,12-13H2,1-2H3 |
| InChI_3D | 1S/C20H26N2O7S/c1-28-20(25)13-29-16-6-3-14(4-7-16)9-10-21-12-19(24)15-5-8-18(23)17(11-15)22-30(2,26)27/h3-8,11,19,21-24H,9-10,12-13H2,1-2H3/t19-/m0/s1 |
| AuxInfo | 1/0/N:14,15,1,2,3,4,5,6,16,18,7,19,17,8,9,11,10,12,20,13,22,21,26,27,23,24,25,29,28,30/E:(3,4)(6,7)(26,27)/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;;s8;s13;s16;;s9s19;s10;s18s19;d13;;;s12;s20;s11s17;s13s14;s15s21d24d25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s26;s27;/rC:-.8675,.4975,0;.8675,.4975,0;-2.9975,-5.2127,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5001,-6.0832,0;-4.5,-4.3452,0;;-3.5,-4.3481,0;-5.0026,-5.2157,0;0,2.0104,0;-4.5052,-6.0891,0;-1.7321,4.0104,0;-2.5981,2.5104,0;-7.0077,-6.9418,0;0,-1.75,0;-.866,3.5104,0;-1,-1.75,0;-2.5,-2.616,0;-3,-3.4821,0;-6.0026,-5.2128,0;-2,-1.75,0;-1.7321,5.0104,0;-7.3697,-5.5747,0;-5.6406,-6.5799,0;-5.3802,-7.6047,0;-3.866,-2.9821,0;0,3.0104,0;-2.5981,3.5104,0;-6.5052,-6.0773,0;-1.3001,.2469,0;1.3001,.2469,0;-2.4975,-5.2119,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2488,-6.5155,0;-4.7494,-3.9118,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;-6.5755,-7.1931,0;-7.44,-6.6906,0;-7.259,-7.3741,0;0,-2.25,0;.5,-1.75,0;-.616,3.9434,0;-1.116,3.0774,0;-1,-2.25,0;-1,-1.25,0;-2.933,-2.366,0;-2.067,-2.866,0;-2.567,-3.7321,0;-6.2513,-4.779,0;-2.25,-1.317,0;-5.1302,-8.0377,0;-3.866,-2.4821,0; |
| Duplicates | CHEMBL105430_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105430_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105430_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105430_s0_p0.sdf |