Molecule Type | heteromolecule |
Residue Name (RNME) | N4ZH |
Formula | C9H7N4O6P2S |
IUPAC InChI Key | KLXXSCLXKUZWMX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C9H14N4O6P2S/c1-22-6-3-2-5-7(12-6)10-4-11-8(5)13-9(20(14,15)16)21(17,18)19/h2-3,5,9H,4H2,1H3,(H,11,13)(H2,14,15,16)(H2,17,18,19) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CSC1=[N]=[C]2=NCN=C([C@H]2C=C1)NC(P(=O)(O)O)P(=O)(O)O |
Number of atoms | 29 |
Net Charge | -5 |
Forcefield | multiple |
Molecule ID | 298985 |
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, 0:12:53 (hh:mm:ss) |
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