Molecule Type | heteromolecule |
Residue Name (RNME) | 5107 |
Formula | C9H11ClN4O2 |
IUPAC InChI Key | QQHMKNYGKVVGCZ-WDZFZDKYSA-N |
IUPAC InChI | InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)/b11-6- |
IUPAC Name | 5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1H-pyrimidine-2,4-dione |
Common Name | |
Canonical SMILES (Daylight) | [nH]1c(=O)[nH]c(c(Cl)c1=O)CN1CCCC1=N |
Number of atoms | 27 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 568998 |
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 | 12:09:06 (hh:mm:ss) |
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