Molecule Type | heteromolecule |
Residue Name (RNME) | RKUT |
Formula | C11H11F3N5S |
IUPAC InChI Key | NDQDFSMLYDFPPV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H13F3N5S/c12-11(13,14)3-1-7-2-4-16-10(19-7)17-5-8-6-20-9(15)18-8/h2,4H,1,3,5-6,15H2,(H,16,17) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | FC(CCC1=[N]=[C](=NC=C1)NCC1=[N]=C(SC1)N)(F)F |
Number of atoms | 31 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 227136 |
ChEMBL ID | 3475061 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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