Molecule Type | heteromolecule |
Residue Name (RNME) | 8LAP |
Formula | C15H14N4OS |
IUPAC InChI Key | DWVQKFPAFJRZDD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H14N4OS/c1-20-11-4-2-10(3-5-11)19-15(17)13(8-16)12-6-7-21-9-14(12)18-19/h2-6H,7,9,17H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N#Cc1c(N)n(nc2c1=CCSC2)c1ccc(cc1)OC |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 341172 |
ChEMBL ID | 2424693 |
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, 9:10:05 (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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