Molecule Type | heteromolecule |
Residue Name (RNME) | XFU8 |
Formula | C12H21N2O3PS |
IUPAC InChI Key | WJBQFEWDMJSRLO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H24N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h9,18-19H,6-8H2,1-5H3 |
IUPAC Name | |
Common Name | Diazinon |
Canonical SMILES (Daylight) | CCOP(OC1=[N]=[C](=[N]=C(C1)C)C(C)C)(OCC)S |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1610212 |
ChemSpider ID | 2909 |
ChEMBL ID | 388560 |
Visibility | Public |
Molecule Tags | aromatic amine II Marenich et al. Mobley et al. SAMPL1 thiophosphate |
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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 | 6:46:05 (hh:mm:ss) |
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