Molecule Type | heteromolecule |
Residue Name (RNME) | QMTC |
Formula | C8H12N5O6P |
IUPAC InChI Key | PNHXXZWJOCFYFI-YJEMDFIKSA-N |
IUPAC InChI | InChI=1S/C8H15N5O6P/c9-7-11-5-4(6(14)12-7)10-8(15)13(5)1-2-19-3-20(16,17)18/h4,8,10,15H,1-3,9H2,(H,12,14)(H2,16,17,18)/t4?,8-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1NC(=[N]=C2[C@@H]1N[C@H](N2CCOCP(=O)(O)O)O)N |
Number of atoms | 32 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 275771 |
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 | 4 days, 12:33:13 (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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