Molecule Type | heteromolecule |
Residue Name (RNME) | V5J9 |
Formula | C15H18O2 |
IUPAC InChI Key | CVBPQTZKZQWEFX-LLVKDONJSA-N |
IUPAC InChI | InChI=1S/C15H18O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h5,7-11H,2-4,6H2,1H3,(H,16,17)/t11-/m1/s1 |
IUPAC Name | |
Common Name | (2R)-2-[4-(1-Cyclohexen-1-yl)phenyl]propanoicacid |
Canonical SMILES (Daylight) | OC(=O)[C@@H](c1ccc(cc1)C1=CCCCC1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 338047 |
ChemSpider ID | 34987950 |
ChEMBL ID | 2104691 |
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 | 22:25:40 (hh:mm:ss) |
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