Molecule Type | heteromolecule |
Residue Name (RNME) | JX7C |
Formula | C9H8BrNO |
IUPAC InChI Key | UOODONZLFBRQNV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C9H8BrNO/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4H,5,11H2 |
IUPAC Name | (5-bromo-1-benzofuran-2-yl)methanamine |
Common Name | (5-bromobenzo[b]furan-2-yl)methylamine |
Canonical SMILES (Daylight) | NCc1cc2c(o1)ccc(c2)Br |
Number of atoms | 20 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 50964 |
ChemSpider ID | 2074415 |
ChEMBL ID | 3358220 |
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, 4:02:02 (hh:mm:ss) |
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