Molecule Type | heteromolecule |
Residue Name (RNME) | 5Y1W |
Formula | C19H16FN3O4 |
IUPAC InChI Key | BLZBOGVISGSXFY-KRWDZBQOSA-N |
IUPAC InChI | InChI=1S/C19H17FN3O4/c20-16-3-1-2-15(8-16)14-6-4-13(5-7-14)11-26-17-9-22-10-18(23(24)25)21-19(22)27-12-17/h1-8,10,17H,9,11-12H2,(H,24,25)/t17-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Fc1cccc(c1)c1ccc(cc1)CO[C@@H]1COC2=[N]=[C](=CN2C1)[N+](=O)[O-] |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713556 |
ChEMBL ID | 571315 |
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 | 2:02:59 (hh:mm:ss) |
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