Molecule Type | heteromolecule |
Residue Name (RNME) | X2P9 |
Formula | C11H13NO4 |
IUPAC InChI Key | BUIFCOFNXXUCMV-NXEZZACHSA-N |
IUPAC InChI | InChI=1S/C11H13NO4/c1-15-8-4-2-7(3-5-8)10-9(6-13)16-11(14)12-10/h2-5,9-10,13H,6H2,1H3,(H,12,14)/t9-,10-/m1/s1 |
IUPAC Name | (4R,5S)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-1,3-oxazolidin-2-one |
Common Name | (4R,5S)-5-(Hydroxymethyl)-4-(4-methoxyphenyl)-1,3-oxazolidin-2-one |
Canonical SMILES (Daylight) | OC[C@H]1OC(=O)N[C@@H]1c1ccc(cc1)OC |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 154751 |
ChemSpider ID | 9462496 |
ChEMBL ID | 3261218 |
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, 5:09:19 (hh:mm:ss) |
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