Molecule Type | heteromolecule |
Residue Name (RNME) | TP03 |
Formula | C13H16ClNO2 |
IUPAC InChI Key | QHKYGRMPOPQKTQ-SNVBAGLBSA-N |
IUPAC InChI | InChI=1S/C13H16ClNO2/c1-15-8-4-5-10(9-15)17-13(16)11-6-2-3-7-12(11)14/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m1/s1 |
IUPAC Name | [(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate |
Common Name | (3R)-1-Methyl-3-piperidinyl2-chlorobenzoate |
Canonical SMILES (Daylight) | CN1CCC[C@H](C1)OC(=O)c1ccccc1Cl |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249399 |
ChemSpider ID | 705866 |
ChEMBL ID | 1625928 |
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 | 22:29:53 (hh:mm:ss) |
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