Molecule Type | heteromolecule |
Residue Name (RNME) | JMZW |
Formula | C14H12ClFN2O4 |
IUPAC InChI Key | FTDRHHKWCLKHNJ-LYNSQETBSA-N |
IUPAC InChI | InChI=1S/C14H13ClFN2O4/c1-22-14(21)11(6-19)18-13(20)9-5-17-10-3-2-7(16)4-8(10)12(9)15/h2-5,8,11,19H,6H2,1H3,(H,18,20)/t8?,11-/m0/s1 |
IUPAC Name | |
Common Name | MethylN-[(4-chloro-6-fluoro-3-quinolinyl)carbonyl]-L-serinate |
Canonical SMILES (Daylight) | COC(=O)[C@@H](NC(=O)C1=[CH]=[N]=c2c(=C1Cl)cc(cc2)F)CO |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 275423 |
ChemSpider ID | 24715332 |
ChEMBL ID | 512746 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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, 7:36:11 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted