Molecule Type | heteromolecule |
Residue Name (RNME) | TT1J |
Formula | C15H10N4O3 |
IUPAC InChI Key | WTAIXCYYFNRUKY-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H12N4O3/c1-2-5-18-11-7-16-8-17-14(11)19(15(18)20)10-3-4-12-13(6-10)22-9-21-12/h2-4,6-8H,1,5,9H2 |
IUPAC Name | |
Common Name | 7-Allyl-9-(1,3-benzodioxol-5-yl)-7,9-dihydro-8H-purin-8-one |
Canonical SMILES (Daylight) | C=CCn1c(=O)n(c2c1cncn2)c1ccc2c(c1)OCO2 |
Number of atoms | 32 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 297950 |
ChemSpider ID | 34243659 |
ChEMBL ID | 3245656 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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