Molecule Type | heteromolecule |
Residue Name (RNME) | 7VC9 |
Formula | C15H14N3O |
IUPAC InChI Key | IRFUMRXLWDJXBA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H15N3O/c1-17-13-9-5-6-10-14(13)18(16-17)11-15(19)12-7-3-2-4-8-12/h2-10,16H,11H2,1H3 |
IUPAC Name | 2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone |
Common Name | 2-(3-Methyl-2,3-dihydro-1H-benzotriazol-1-yl)-1-phenylethanone |
Canonical SMILES (Daylight) | O=C(c1ccccc1)C[n+]1nn(c2c1cccc2)C |
Number of atoms | 33 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 249382 |
ChemSpider ID | 3015061 |
ChEMBL ID | 1625551 |
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, 0:39:14 (hh:mm:ss) |
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