Molecule Type | heteromolecule |
Residue Name (RNME) | XG4 |
Formula | C10H15N6O12P3 |
IUPAC InChI Key | DBLLSIGLPXLWBV-KVQBGUIXSA-N |
IUPAC InChI | InChI=1S/C10H17N6O12P3/c11-10-13-8-7(9(18)14-10)12-3-16(8)6-1-4(17)5(27-6)2-26-29(19,20)15-30(21,22)28-31(23,24)25/h3-6,17H,1-2,11H2,(H,14,18)(H2,23,24,25)(H3,15,19,20,21,22)/t4-,5+,6+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(N[P@](=O)(O[P@@](=[O-])(O)[O-])O)O)N1C=[N]=C2C1=[N]=C(N)NC2=O |
Number of atoms | 46 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 10359 |
PDB hetId | XG4 |
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 | 2 days, 18:33:45 (hh:mm:ss) |
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