Molecule Type | heteromolecule |
Residue Name (RNME) | PQKU |
Formula | C16H15FN2O4 |
IUPAC InChI Key | XAGMUUZPGZWTRP-SSDOTTSWSA-N |
IUPAC InChI | InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m1/s1 |
IUPAC Name | |
Common Name | (3R)-10-(1-Aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylicacid |
Canonical SMILES (Daylight) | OC(=O)c1cn2[C@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F |
Number of atoms | 38 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302789 |
ChemSpider ID | 8217127 |
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 | 1 day, 19:30:14 (hh:mm:ss) |
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