Molecule Type | nucleic acid |
Residue Name (RNME) | WX2U |
Formula | C13H13N5O5PS |
IUPAC InChI Key | OWFKUTRZRKNUOG-NCDPQLSCSA-N |
IUPAC InChI | InChI=1S/C13H17N5O5PS/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,10(12)22-6)23-24(21)25/h4-6,8,10,16,20,24H,1-3,14H2,(H,21,25)/t5-,6-,8?,10+,12+,13-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | S[P@@H](=O)O[C@]12C[C@H]1C[C@]1(O)C[C@@H](O[C@H]21)N1[C@@H]2NC(=[N]=[C](=O)C2=[N]=C1)N |
Number of atoms | 38 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 358354 |
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, 12:56:03 (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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