Molecule Type | heteromolecule |
Residue Name (RNME) | YHYK |
Formula | C17H13NO3 |
IUPAC InChI Key | IOFCMBNWTSVTPC-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H14NO3/c1-19-13-4-6-15-11(8-13)2-5-14(18-15)12-3-7-16-17(9-12)21-10-20-16/h2-9,11H,10H2,1H3 |
IUPAC Name | |
Common Name | 2-(1,3-Benzodioxol-5-yl)-6-methoxyquinoline |
Canonical SMILES (Daylight) | COC1=CC=[C]2=[N]=C(C=CC2=C1)c1ccc2c(c1)OCO2 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274549 |
ChemSpider ID | 23344179 |
ChEMBL ID | 450563 |
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, 16:28:02 (hh:mm:ss) |
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