Molecule Type | heteromolecule |
Residue Name (RNME) | U6O8 |
Formula | C12H16ClN3O2S |
IUPAC InChI Key | HYYYZLKCFJTFHV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H16ClN3O2S/c1-17-11-3-2-9(13)8-10(11)14-12(19)15-16-4-6-18-7-5-16/h2-3,8H,4-7H2,1H3,(H2,14,15,19) |
IUPAC Name | |
Common Name | 1-(5-Chloro-2-methoxyphenyl)-3-(4-morpholinyl)thiourea |
Canonical SMILES (Daylight) | S/C(=N/c1c(ccc(c1)Cl)OC)/NN1CCOCC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323543 |
ChemSpider ID | 840944 |
ChEMBL ID | 1412490 |
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, 4:50:19 (hh:mm:ss) |
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