Molecule Type | heteromolecule |
Residue Name (RNME) | 0VU8 |
Formula | C19H11F2N5O2S |
IUPAC InChI Key | CBGJZIAUYLUGFE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H11F2N5O2S/c20-16-5-6-17(25-29(27,28)14-2-1-8-22-11-14)19(21)15(16)4-3-13-10-23-18-7-9-24-26(18)12-13/h1-2,5-12,25H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Fc1ccc(c(c1C#CC1=CN2[C](=[N]=C1)=CC=N2)F)NS(=O)(=O)C1=CC=[CH]=[N]=C1 |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1220160 |
ChEMBL ID | 3582390 |
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 | 4:30:10 (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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