Molecule Type | heteromolecule |
Residue Name (RNME) | 420H |
Formula | C14H16BrNO2 |
IUPAC InChI Key | WZXHSWVDAYOFPE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3 |
IUPAC Name | 4-(7-bromo-5-methoxy-1-benzofuran-2-yl)piperidine |
Common Name | 4-(7-Bromo-5-methoxy-1-benzofuran-2-yl)piperidine |
Canonical SMILES (Daylight) | COc1cc2cc(oc2c(c1)Br)C1CCNCC1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 269295 |
ChemSpider ID | 40549 |
ChEMBL ID | 160347 |
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, 6:58:55 (hh:mm:ss) |
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