Molecule Type | heteromolecule |
Residue Name (RNME) | NNZC |
Formula | C11H11N3O |
IUPAC InChI Key | BXYGLKKJXQODAX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H12N3O/c12-11(15)10-3-1-2-9(6-10)7-14-5-4-13-8-14/h1-4,6,8H,5,7H2,(H2,12,15) |
IUPAC Name | |
Common Name | 3-(1H-Imidazol-1-ylmethyl)benzamide |
Canonical SMILES (Daylight) | NC(=O)c1cccc(c1)CN1C=[N]=[CH]=C1 |
Number of atoms | 26 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 104225 |
ChemSpider ID | 23232394 |
ChEMBL ID | 163819 |
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 | 8:48:45 (hh:mm:ss) |
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