Molecule Type | heteromolecule |
Residue Name (RNME) | 6JFM |
Formula | C15H15ClO4 |
IUPAC InChI Key | AZECOVGYESMNIP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H15ClO4/c1-3-19-15(17)13-9-6-4-5-8-10(16)7-11(18-2)14(20-13)12(8)9/h7H,3-6H2,1-2H3 |
IUPAC Name | |
Common Name | Ethyl6-chloro-8-methoxy-4,5-dihydro-3H-naphtho[1,8-bc]furan-2-carboxylate |
Canonical SMILES (Daylight) | CCOC(=O)c1oc2c3c1CCCc3c(cc2OC)Cl |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335797 |
ChemSpider ID | 321036 |
ChEMBL ID | 1982644 |
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 | 2 days, 9:32:02 (hh:mm:ss) |
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