Molecule Type | heteromolecule |
Residue Name (RNME) | F7L6 |
Formula | C8H3Cl2IN2 |
IUPAC InChI Key | BAKWUDHDOLNLLJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C8H4Cl2IN2/c9-5-2-1-4-7(6(5)11)12-3-13-8(4)10/h1-4H |
IUPAC Name | 4,7-Dichloro-8-iodoquinazoline |
Common Name | 4,7-Dichloro-8-iodoquinazoline |
Canonical SMILES (Daylight) | IC1=[C]2=[N]=[CH]=[N]=C(C2=CC=C1Cl)Cl |
Number of atoms | 16 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 42842 |
ChemSpider ID | 331800 |
ChEMBL ID | 2003750 |
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 | 17 days, 5:14:25 (hh:mm:ss) |
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