Molecule Type | heteromolecule |
Residue Name (RNME) | GIEX |
Formula | C19H20FN3O3 |
IUPAC InChI Key | QMLVECGLEOSESV-RYUDHWBXSA-N |
IUPAC InChI | InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1 |
IUPAC Name | 1-cyclopropyl-6-fluoro-7-[(1S,4S)-3-methyl-3,6-diazabicyclo[2.2.1]heptan-6-yl]-4-oxoquinoline-3-carboxylic acid |
Common Name | |
Canonical SMILES (Daylight) | CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O |
Number of atoms | 46 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1641429 |
ChEMBL ID | 157548 |
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 | 1:36:03 (hh:mm:ss) |
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