Molecule Type | heteromolecule |
Residue Name (RNME) | OPB7 |
Formula | C13H15N3O4 |
IUPAC InChI Key | NGAAHDYSBFEYMA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H15N3O4/c1-2-3-7-15-11(18)12(19)16(13(15)20)8-10(17)9-5-4-6-14-9/h4-6,14H,2-3,7-8H2,1H3 |
IUPAC Name | 1-butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4,5-trione |
Common Name | 1-Butyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-2,4,5-imidazolidinetrione |
Canonical SMILES (Daylight) | CCCCN1C(=O)C(=O)N(CC(=O)c2[nH]ccc2)C1=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323674 |
ChemSpider ID | 5686153 |
ChEMBL ID | 1415448 |
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, 8:04:16 (hh:mm:ss) |
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