Molecule Type | heteromolecule |
Residue Name (RNME) | SGFH |
Formula | C15H14ClN3OS |
IUPAC InChI Key | WOKYRUZDTSUQDJ-OAQYLSRUSA-N |
IUPAC InChI | InChI=1S/C15H15ClN3OS/c1-9-6-11(16)7-10(14(9)17)8-21(20)15-18-12-4-2-3-5-13(12)19-15/h2,4-7,19H,3,8,17H2,1H3/t21-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Nc1c(C[S@@](=O)C2=[N]=C3C(=CCC=C3)N2)cc(Cl)cc1C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304105 |
ChEMBL ID | 20083 |
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 days, 1:12:14 (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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