Molecule Type | heteromolecule |
Residue Name (RNME) | 90NJ |
Formula | C17H15FN4O5S |
IUPAC InChI Key | ARUITSWNYLBWEW-LBPRGKRZSA-N |
IUPAC InChI | InChI=1S/C17H16FN4O5S/c1-25-14-3-2-10(4-13(14)18)16-19-11(9-28-16)7-26-12-5-21-6-15(22(23)24)20-17(21)27-8-12/h2-4,6,9,12H,5,7-8H2,1H3,(H,23,24)/t12-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1F)C1=[N]=[C](=CS1)CO[C@@H]1COC2=[N]=[C](=CN2C1)[N+](=O)[O-] |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713617 |
ChEMBL ID | 571094 |
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 | 2:50:06 (hh:mm:ss) |
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