Molecule Type | heteromolecule |
Residue Name (RNME) | TM0Q |
Formula | C16H13ClN2O3 |
IUPAC InChI Key | VRUKRPGVZMRSGZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H13ClN2O3/c17-13-8-7-12(10-15(13)19(21)22)16(20)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,3,5,9H2 |
IUPAC Name | (4-chloro-3-nitrophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone |
Common Name | (4-Chloro-3-nitrophenyl)(3,4-dihydro-1(2H)-quinolinyl)methanone |
Canonical SMILES (Daylight) | c1c(Cl)c(cc(c1)C(=O)N1CCCc2c1cccc2)N(=O)=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320320 |
ChemSpider ID | 620331 |
ChEMBL ID | 1305603 |
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 | 12:24:48 (hh:mm:ss) |
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