Molecule Type | heteromolecule |
Residue Name (RNME) | PVUD |
Formula | C12H19N5O6P |
IUPAC InChI Key | WNGTYWWMVIZPDF-ZFNBHVESSA-N |
IUPAC InChI | InChI=1S/C12H19N5O6P/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(23-12)3-22-24(20)21/h1-2,5,7,9-10,18-21H,3-4,14H2,13H3/t7-,9-,10+,12-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3+]C[C@]1(O[C@H]([C@@H]([C@H]1O)O)COP(O)O)c1ccc2n1N=[CH]=[N]=C2N |
Number of atoms | 43 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 545186 |
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, 1:01:10 (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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