Molecule Type | heteromolecule |
Residue Name (RNME) | TZOU |
Formula | C20H17N3O3 |
IUPAC InChI Key | PMSZFNMDLPXPCA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H17N3O3/c1-13-8-9-14-11-16-19(21-17(14)10-13)23(2)22-20(16)26-18(24)12-25-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(Oc1nn(c2=[N]=[C]3=CC(=CC=C3C=c12)C)C)COc1ccccc1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713596 |
ChEMBL ID | 568574 |
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 | 4:16:03 (hh:mm:ss) |
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