Molecule Type | heteromolecule |
Residue Name (RNME) | PR7W |
Formula | C17H19ClN2S |
IUPAC InChI Key | QTSPTUFOFSQPBD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H19ClN2S/c1-19(2)11-6-12-20-14-8-3-4-10-16(14)21-17-13(18)7-5-9-15(17)20/h3-5,7-10H,6,11-12H2,1-2H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CN(CCCN1c2ccccc2Sc2c1cccc2Cl)C |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1164067 |
ChEMBL ID | 38435 |
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 | 2:08:04 (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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