Molecule Type | heteromolecule |
Residue Name (RNME) | Q18O |
Formula | C12H16N5O11P3 |
IUPAC InChI Key | IEZYINMSKQLHGJ-NNXMZFEESA-N |
IUPAC InChI | InChI=1S/C12H20N5O11P3/c13-10-7-11(15-2-14-10)17(3-16-7)12-9(19)8(18)6(28-12)1-27-31(25,26)5-29(20,21)4-30(22,23)24/h2-3,6,8-9,12,18-19H,1,4-5,13H2,(H,20,21)(H,25,26)(H2,22,23,24)/t6-,8+,9+,12-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H]1[C@@H](CO[P@@](=O)(C[P@](=O)(CP(=O)(O)O)O)O)O[C@H]([C@H]1O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N |
Number of atoms | 47 |
Net Charge | -4 |
Forcefield | multiple |
Molecule ID | 366312 |
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, 5:36:11 (hh:mm:ss) |
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