Molecule Type | heteromolecule |
Residue Name (RNME) | 3AKG |
Formula | C13H12N2O3S |
IUPAC InChI Key | QEZYWFVOEUVTBF-OQLLNIDSSA-N |
IUPAC InChI | InChI=1S/C13H12N2O3S/c14-19(17,18)13-7-3-11(4-8-13)15-9-10-1-5-12(16)6-2-10/h1-9,16H,(H2,14,17,18)/b15-9+ |
IUPAC Name | |
Common Name | 4-[(4-Hydroxy-benzylidene)-amino]-benzenesulfonamide |
Canonical SMILES (Daylight) | Oc1ccc(cc1)/C=N/c1ccc(cc1)S(=O)(=O)N |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 181313 |
ChemSpider ID | 10484535 |
ChEMBL ID | 270670 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 18 days, 16:27:41 (hh:mm:ss) |
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