Molecule Type | heteromolecule |
Residue Name (RNME) | NT5U |
Formula | C16H12N3OS |
IUPAC InChI Key | IBECRJIXEZHMKB-NTEUORMPSA-N |
IUPAC InChI | InChI=1S/C16H13N3OS/c20-15-14(9-13-7-4-8-17-10-13)18-16(21)19(15)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,18,21)/b14-9+ |
IUPAC Name | |
Common Name | (5E)-3-Benzyl-5-(3-pyridinylmethylene)-2-thioxo-4-imidazolidinone |
Canonical SMILES (Daylight) | S=C1N/C(=C/c2cccnc2)/C(=O)N1Cc1ccccc1 |
Number of atoms | 33 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 301990 |
ChemSpider ID | 58978526 |
ChEMBL ID | 3605376 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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