Molecule Type | heteromolecule |
Residue Name (RNME) | BRYF |
Formula | C21H15N5O3S2 |
IUPAC InChI Key | HRUDSCBBWHHUJX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H17N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1,3-10,12,20,23,26H,2,11H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=S(=O)(NC1=[N]=CCC=C1)c1ccc(NCC2=C3[C@@H]4SC=[N]=C4C=CC3=[N]=[C]2=O)cc1 |
Number of atoms | 46 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313502 |
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, 13:24:34 (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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