Molecule Type | heteromolecule |
Residue Name (RNME) | HXOA |
Formula | C13H18Cl2N2S |
IUPAC InChI Key | YCJUISCEMNHDHX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H18Cl2N2S/c14-11-2-3-12(15)13(10-11)18-9-1-6-17-7-4-16-5-8-17/h2-3,10,16H,1,4-9H2 |
IUPAC Name | 1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine |
Common Name | |
Canonical SMILES (Daylight) | Clc1ccc(c(c1)SCCCN1CCNCC1)Cl |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 358375 |
ChEMBL ID | 189724 |
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, 0:06:35 (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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