Molecule Type | heteromolecule |
Residue Name (RNME) | SHQ3 |
Formula | C20H19N2O2 |
IUPAC InChI Key | WDWBAJLAUGGQTG-HNNXBMFYSA-N |
IUPAC InChI | InChI=1S/C20H19N2O2/c1-15(20(23)16-9-11-17(24-2)12-10-16)22-14-6-4-8-19(22)18-7-3-5-13-21-18/h3-15H,1-2H3/t15-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)C(=O)[C@@H]([n+]1ccccc1[C]1=CC=CC=[N]=1)C |
Number of atoms | 43 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1713772 |
ChEMBL ID | 577892 |
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 | 1:42:05 (hh:mm:ss) |
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