Molecule Type | heteromolecule |
Residue Name (RNME) | PWJW |
Formula | C10H15N3O4S |
IUPAC InChI Key | BWGBFHFTEAYCMR-JAGXHNFQSA-N |
IUPAC InChI | InChI=1S/C10H15N3O4S/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3,11H2,1H3/t5-,6-,7+,9-/m1/s1 |
IUPAC Name | 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1S[C@H]([C@H]([C@@H]1O)O)N1C=C(C)C(=[N]=[C]1=O)N |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249444 |
ChEMBL ID | 1631227 |
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 | 20:29:52 (hh:mm:ss) |
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