Molecule Type | heteromolecule |
Residue Name (RNME) | 2DUH |
Formula | C12H12N4O7 |
IUPAC InChI Key | COIUPEKHXBQYPM-VIFPVBQESA-N |
IUPAC InChI | InChI=1S/C12H12N4O7/c1-7(17)13-5-9-6-14(12(18)23-9)10-3-2-8(15(19)20)4-11(10)16(21)22/h2-4,9H,5-6H2,1H3,(H,13,17)/t9-/m0/s1 |
IUPAC Name | |
Common Name | N-{[(5S)-3-(2,4-Dinitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylacetamide |
Canonical SMILES (Daylight) | CC(=O)NC[C@@H]1OC(=O)N(C1)c1c(cc(cc1)N(=O)=O)N(=O)=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303932 |
ChemSpider ID | 23115238 |
ChEMBL ID | 277358 |
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, 2:52:42 (hh:mm:ss) |
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