Molecule Type | heteromolecule |
Residue Name (RNME) | JDP3 |
Formula | C14H14N2O2S |
IUPAC InChI Key | PFTVWYPBAGVJLZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14N2O2S/c1-19-12-8-3-2-6-10(12)15-14(17)13-9-5-4-7-11(9)18-16-13/h2-3,6,8H,4-5,7H2,1H3,(H,15,17) |
IUPAC Name | N-(2-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole-3-carboxamide |
Common Name | N-[2-(Methylsulfanyl)phenyl]-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole-3-carboxamide |
Canonical SMILES (Daylight) | CSc1ccccc1NC(=O)c1noc2c1CCC2 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248159 |
ChemSpider ID | 2489887 |
ChEMBL ID | 1578546 |
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 | 2 days, 19:39:46 (hh:mm:ss) |
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