Molecule Type | heteromolecule |
Residue Name (RNME) | FC8E |
Formula | C17H21N3O2 |
IUPAC InChI Key | NQCNNODRIMDLFB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H21N3O2/c1-13(2)12-22-17-15(9-6-10-18-17)16(20-21)19-11-14-7-4-3-5-8-14/h3-10,13,21H,11-12H2,1-2H3,(H,19,20) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(COC1=[N]=[CH]=CC=C1/C(=N/O)/NCc1ccccc1)C |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1737523 |
ChEMBL ID | 1858866 |
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 | 1:49:18 (hh:mm:ss) |
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