Molecule Type | heteromolecule |
Residue Name (RNME) | WZPA |
Formula | C19H21N7O6 |
IUPAC InChI Key | ZUDMKIZRRXOZLM-RYUDHWBXSA-N |
IUPAC InChI | InChI=1S/C19H21N7O6/c20-19-25-15-14(17(29)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(28)24-12-5-6-13(27)31-32-18(12)30/h1-4,11-12,21-23,25H,5-8,20H2,(H,24,28)/t11-,12-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O1C(=O)CC[C@@H](C(=O)O1)NC(=O)c1ccc(cc1)NC[C@@H]1NC2=C(NC1)NC(=[N]=[C]2=O)N |
Number of atoms | 53 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366360 |
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 | 1:21:43 (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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