Molecule Type | heteromolecule |
Residue Name (RNME) | D3TO |
Formula | C17H14N2OS |
IUPAC InChI Key | RAUQELVUTDMTBN-WOJGMQOQSA-N |
IUPAC InChI | InChI=1S/C17H14N2OS/c1-12-6-9-16(21-12)11-18-19-17(20)15-8-7-13-4-2-3-5-14(13)10-15/h2-11H,1H3,(H,19,20)/b18-11+ |
IUPAC Name | N-[(5-methylthiophen-2-yl)methylideneamino]naphthalene-2-carboxamide |
Common Name | N'-[(E)-(5-Methyl-2-thienyl)methylene]-2-naphthohydrazide |
Canonical SMILES (Daylight) | Cc1ccc(s1)/C=N/NC(=O)c1ccc2c(c1)cccc2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335588 |
ChemSpider ID | 21798951 |
ChEMBL ID | 1977480 |
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 | 1 day, 18:26:02 (hh:mm:ss) |
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