Molecule Type | heteromolecule |
Residue Name (RNME) | UM17 |
Formula | C12H18N2O3 |
IUPAC InChI Key | VGTUOOXWIVLHSR-BDAKNGLRSA-N |
IUPAC InChI | InChI=1S/C12H18N2O3/c1-12(2)8(4-6-15)7-9(12)14-5-3-10(16)13-11(14)17/h3,5,8-9,15H,4,6-7H2,1-2H3,(H,13,16,17)/t8-,9+/m1/s1 |
IUPAC Name | |
Common Name | 1-[3-(2-Hydroxyethyl)-2,2-dimethylcyclobutyl]-2,4(1H,3H)-pyrimidinedione |
Canonical SMILES (Daylight) | OCC[C@@H]1C[C@@H](C1(C)C)n1ccc(=O)[nH]c1=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335391 |
ChemSpider ID | 350684 |
ChEMBL ID | 1971405 |
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, 1:12:06 (hh:mm:ss) |
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