| Formula | C3H6NO5S |
| MW | 168.14 |
| InChIKey | XVOYSCVBGLVSOL-BCLDXHDZNA-M |
| Entry_Date | 2023-09-01 |
| Net_Charge | -1 |
| Number_Atoms | 18 |
| Number_Heavy_Atoms | 10 |
| Number_Rings | 0 |
| Number_Bonds | 17 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 3 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -5.73 |
| logP | -1.3499 |
| PSA | 127.69 |
| MR | 32.8077 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -258.36366 |
| PM7_Total_Energy_ev | -2291.46656 |
| PM7_Electronic_Energy_ev | -10076.05389 |
| PM7_Dipole_Debye | 5.93743 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -6.062 |
| PM7_LUMO_Energy_ev | 4.597 |
| PM7_COSMO_Area_square_ang | 161.21 |
| PM7_COSMO_Volue_cubic_ang | 159.39 |
| PM7_Electron_Affinity_ev | -4.597 |
| PM7_Ionization_Energy_ev | 6.062 |
| PM7_Energy_Gap_ev | 10.659 |
| PM7_Global_Hardness_ev | 5.3295 |
| PM7_Global_Softness_ev | 0.18763486255746317 |
| PM7_Chemical_Potential_ev | -0.7325 |
| PM7_Electronigativity_ev | 0.7325 |
| PM7_Back_Donation_Energy_ev | -1.332375 |
| PM7_Electrophilicity_ev | 0.050338329111548924 |
| OPENEYE_Name | (2~{R})-2-azaniumyl-3-sulfonato-propanoate |
| SMILES | C(=O)(C(CS(=O)(=O)[O-])[NH3+])[O-] |
| Canonical_SMILES | OC(=O)[C@H](CS(=O)(=O)O)[NH3+] |
| InChI | 1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/fC3H6NO5S/h4H/q-1 |
| InChI_3D | 1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p+1/t2-/m0/s1 |
| AuxInfo | 1/1/N:2,3,1,4,5,8,6,7,9,10/E:(5,6)(7,8,9)/F:m/E:m/CRV:10.6/rA:16cCCCN+OOOO-O-SHHHHHH/rB:;s1s2;s3;d1;;;s1;;s2d6d7s9;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;1.7321,-1,0;.7321,-2.7321,0;-.5,.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0; |
| Duplicates | DB03661_p7 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03661_p7.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03661_p7.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03661_p7.sdf |