Molecule Type | heteromolecule |
Residue Name (RNME) | JHOR |
Formula | C18H16ClN3O2S |
IUPAC InChI Key | OQMYIAFSSKUHDZ-UGVMZYNRSA-N |
IUPAC InChI | InChI=1S/C18H16ClN3O2S/c1-11(15-10-12-4-2-3-5-16(12)24-17(15)23)21-22-18(25)20-14-8-6-13(19)7-9-14/h2-9,15H,10H2,1H3,(H2,20,22,25)/b21-11+/t15-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1Oc2ccccc2C[C@@H]1/C(=N/[NH+]C(=S)Nc1ccc(cc1)Cl)/C |
Number of atoms | 41 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 611252 |
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 | 3:56:07 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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