Molecule Type | heteromolecule |
Residue Name (RNME) | GZAP |
Formula | C15H12N4O3S |
IUPAC InChI Key | UGGQXHUIXUFFKJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H13N4O3S/c20-15(10-4-3-5-11(8-10)19(21)22)18-17-14-9-23-13-7-2-1-6-12(13)16-14/h1-8,13,17H,9H2,(H,18,20) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=N(=O)c1cc(ccc1)C(=O)NNC1=[N]=C2[C@@H](SC1)C=CC=C2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320204 |
ChEMBL ID | 1301747 |
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 | 15:53:40 (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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