Molecule Type | heteromolecule |
Residue Name (RNME) | 313T |
Formula | C13H11ClN2O4 |
IUPAC InChI Key | NDCUMIWQWHIBAL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H11ClN2O4/c1-7-11(13(19)15-6-10(17)18)12(16-20-7)8-4-2-3-5-9(8)14/h2-5H,6H2,1H3,(H,15,19)(H,17,18) |
IUPAC Name | 2-[[3-(2-chlorophenyl)-5-methyl1,2-oxazole-4-carbonyl]amino]acetic acid |
Common Name | N-{[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonylglycine |
Canonical SMILES (Daylight) | OC(=O)CNC(=O)c1c(C)onc1c1ccccc1Cl |
Number of atoms | 31 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 189678 |
ChemSpider ID | 377591 |
ChEMBL ID | 1741573 |
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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