Molecule Type | heteromolecule |
Residue Name (RNME) | 6DLQ |
Formula | C13H9BrCl2FNO2 |
IUPAC InChI Key | MUKZKANHXZLVOD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H10BrCl2FNO2/c14-13-11(3-4-12(17)18-13)20-6-5-19-10-2-1-8(15)7-9(10)16/h1-3,7H,4-6H2 |
IUPAC Name | |
Common Name | 2-Bromo-3-[2-(2,4-dichlorophenoxy)ethoxy]-6-fluoropyridine |
Canonical SMILES (Daylight) | Clc1ccc(c(c1)Cl)OCCOC1=CC=[C](=[N]=C1Br)F |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 151356 |
ChemSpider ID | 28491969 |
ChEMBL ID | 1933150 |
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, 1:07:00 (hh:mm:ss) |
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