Molecule Type | heteromolecule |
Residue Name (RNME) | 6RMH |
Formula | C12H17ClN2S |
IUPAC InChI Key | FVOKHIPBMNMPQX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H17ClN2S/c13-11-1-3-12(4-2-11)16-10-9-15-7-5-14-6-8-15/h1-4,14H,5-10H2 |
IUPAC Name | 1-[2-(4-chlorophenyl)sulfanylethyl]piperazine |
Common Name | 1-{2-[(4-Chlorophenyl)sulfanyl]ethylpiperazine |
Canonical SMILES (Daylight) | Clc1ccc(cc1)SCCN1CCNCC1 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249385 |
ChemSpider ID | 783077 |
ChEMBL ID | 1625657 |
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 | 16:18:11 (hh:mm:ss) |
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