| DB06989 (6329) |
| Formula | C19H21NO7S |
| MW | 407.44 |
| InChIKey | SUACYXRSGYYBGT-MPIMZMORNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 50 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 2 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.44 |
| logP | 3.1727 |
| PSA | 127.38 |
| MR | 102.081 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -245.74513 |
| PM7_Total_Energy_ev | -5047.06277 |
| PM7_Electronic_Energy_ev | -41424.99143 |
| PM7_Dipole_Debye | 7.29211 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.565 |
| PM7_LUMO_Energy_ev | -0.477 |
| PM7_COSMO_Area_square_ang | 369.48 |
| PM7_COSMO_Volue_cubic_ang | 472.89 |
| PM7_Electron_Affinity_ev | 0.477 |
| PM7_Ionization_Energy_ev | 9.565 |
| PM7_Energy_Gap_ev | 9.088 |
| PM7_Global_Hardness_ev | 4.544 |
| PM7_Global_Softness_ev | 0.22007042253521128 |
| PM7_Chemical_Potential_ev | -5.021 |
| PM7_Electronigativity_ev | 5.021 |
| PM7_Back_Donation_Energy_ev | -1.136 |
| PM7_Electrophilicity_ev | 2.774036201584507 |
| OPENEYE_Name | [4-(2-benzyl-3-methoxy-2-methoxycarbonyl-3-oxo-propyl)phenyl]sulfamic acid |
| SMILES | c1ccc(cc1)CC(C(=O)OC)(C(=O)OC)Cc2ccc(cc2)NS(=O)(=O)O |
| Canonical_SMILES | COC(=O)C(C(=O)OC)(Cc1ccccc1)Cc1ccc(cc1)NS(=O)(=O)O |
| InChI | 1/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)/f/h23H |
| InChI_3D | 1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25) |
| AuxInfo | 1/1/N:15,16,1,2,3,4,5,6,7,8,9,17,18,10,11,12,13,14,19,20,21,22,23,24,25,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)(21,22)(23,24,25)(26,27)/F:15,16,1,2,3,4,5,6,7,8,9,17,18,10,11,12,13,14,19,20,21,22,25,23,24,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)(21,22)(24,25)(26,27)/CRV:28.6/rA:49nCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;s10;s11;s13s14s17s18;s12;d13;d14;;;;s13s15;s14s16;s20d23d24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.5079,0;.8675,6.5079,0;-.8675,7.5131,0;.8675,7.5131,0;0,2.0104,0;0,6.0104,0;0,8.0208,0;1,4.0104,0;-1,4.0104,0;2.5,4.8764,0;-2.5,3.1444,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,9.7708,0;1.5,3.1444,0;-1.5,4.8764,0;-1.366,9.4048,0;-.366,11.1368,0;-1.7321,10.7708,0;1.5,4.8764,0;-1.5,3.1444,0;-.866,10.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,6.2573,0;1.3001,6.2573,0;-1.3012,7.7618,0;1.3012,7.7618,0;2.5,5.3764,0;2.5,4.3764,0;3,4.8764,0;-2.5,2.6444,0;-2.5,3.6444,0;-3,3.1444,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;.433,10.0208,0;-2.1651,10.5208,0; |
| Duplicates | DB06989 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06989.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06989.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06989.sdf |