Molecule Type | heteromolecule |
Residue Name (RNME) | O5DO |
Formula | C16H9FN4O2S2 |
IUPAC InChI Key | DBHBEIRGOZCTKF-WDQGCTCJSA-N |
IUPAC InChI | InChI=1S/C16H10FN4O2S2/c17-11-3-1-9(2-4-11)13-10(8-23-20-13)7-12-14(22)21(15(18)25-12)16-19-5-6-24-16/h1-5,7-8,18H,6H2/b12-7-,18-15+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1/C(=C/c2conc2c2ccc(cc2)F)/SC(=N)N1C1=[N]=[CH]=CS1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274894 |
ChEMBL ID | 491004 |
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 day, 21:57:08 (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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