Molecule Type | heteromolecule |
Residue Name (RNME) | JV5T |
Formula | C16H12ClN2O2 |
IUPAC InChI Key | DGNDDHQPRRCQBI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H13ClN2O2/c17-15-8-7-14(19(20)21)10-13(15)11-18-9-3-5-12-4-1-2-6-16(12)18/h1-10,16H,11H2 |
IUPAC Name | 1-[(2-chloro-5-nitrophenyl)methyl]quinolin-1-ium |
Common Name | Quinolinium,1-[[2-chloro-5-(hydroxyoxidoamino)phenyl]methyl]-,innersalt |
Canonical SMILES (Daylight) | Clc1ccc(cc1C[n+]1cccc2c1cccc2)[N+](=O)[O-] |
Number of atoms | 33 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 249379 |
ChemSpider ID | 21511044 |
ChEMBL ID | 1625388 |
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, 5:49:09 (hh:mm:ss) |
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