Molecule Type | heteromolecule |
Residue Name (RNME) | 3XRN |
Formula | C12H16N2O5 |
IUPAC InChI Key | PWQSWGAOGJANRE-DEKFOEGESA-N |
IUPAC InChI | InChI=1S/C12H16N2O5/c1-2-3-7-10(17)8(6-15)19-11(7)14-5-4-9(16)13-12(14)18/h2,4-5,7-8,10-11,15,17H,1,3,6H2,(H,13,16,18)/t7-,8-,10+,11-/m1/s1 |
IUPAC Name | 1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione |
Common Name | |
Canonical SMILES (Daylight) | C=CC[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)CO |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342147 |
ChEMBL ID | 3143617 |
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, 3:42:04 (hh:mm:ss) |
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