Molecule Type | heteromolecule |
Residue Name (RNME) | PTND |
Formula | C12H14ClN5O3 |
IUPAC InChI Key | BUPGZCJAQUYSRC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H14ClN5O3/c1-15-9-8(10(20)16(2)12(15)21)18-6-7(19)17(5-3-4-13)11(18)14-9/h3-6H2,1-2H3 |
IUPAC Name | 6-(3-chloropropyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione |
Common Name | 8-(3-Chloropropyl)-1,3-dimethyl-1H-imidazo[2,1-f]purine-2,4,7(3H,6H,8H)-trione |
Canonical SMILES (Daylight) | ClCCCN1C(=O)CN2C1=[N]=[C]1=C2C(=O)N(C(=O)N1C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335226 |
ChemSpider ID | 347604 |
ChEMBL ID | 1967307 |
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, 6:22:04 (hh:mm:ss) |
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