Molecule Type | heteromolecule |
Residue Name (RNME) | LZWV |
Formula | C20H15FN6O3S |
IUPAC InChI Key | AKMUFJQWMOXPQX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H18FN6O3S/c21-14-3-1-13(2-4-14)19-18(20(28)24-15-9-11-23-12-10-15)25-26-27(19)16-5-7-17(8-6-16)31(22,29)30/h1-9,11-12,19,26H,10H2,(H,24,28)(H2,22,29,30) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Fc1ccc(cc1)[C@H]1N(NN=C1C(=O)NC1=CC=[N]=CC1)c1ccc(cc1)S(=O)(=O)N |
Number of atoms | 46 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 615227 |
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 | 5:49:31 (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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