Molecule Type | heteromolecule |
Residue Name (RNME) | 0CN4 |
Formula | C14H16O5 |
IUPAC InChI Key | LKNCTAJZEKSILD-QMMMGPOBSA-N |
IUPAC InChI | InChI=1S/C14H16O5/c1-8(14(16)17)19-12-7-6-11(18-2)9-4-3-5-10(15)13(9)12/h6-8H,3-5H2,1-2H3,(H,16,17)/t8-/m0/s1 |
IUPAC Name | |
Common Name | 2-[(4-Methoxy-8-oxo-5,6,7,8-tetrahydro-1-naphthalenyl)oxy]propanoicacid |
Canonical SMILES (Daylight) | COc1ccc(c2c1CCCC2=O)O[C@H](C(=O)O)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335279 |
ChemSpider ID | 320983 |
ChEMBL ID | 1968878 |
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 | 23:06:11 (hh:mm:ss) |
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