Molecule Type | heteromolecule |
Residue Name (RNME) | WNZ7 |
Formula | C13H12BrN3O |
IUPAC InChI Key | HAANNYAHYBINBL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H13BrN3O/c1-9-3-2-4-12(15-9)17-13(18)16-11-7-5-10(14)6-8-11/h2,4-8H,3H2,1H3,(H2,16,17,18) |
IUPAC Name | 1-(4-bromophenyl)-3-(6-methylpyridin-2-yl)urea |
Common Name | |
Canonical SMILES (Daylight) | O=C(Nc1ccc(cc1)Br)NC1=[N]=[C](=CC=C1)C |
Number of atoms | 30 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 164185 |
ChEMBL ID | 1336198 |
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 | 11:59:35 (hh:mm:ss) |
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