Molecule Type | heteromolecule |
Residue Name (RNME) | 2SKB |
Formula | C17H11NO4 |
IUPAC InChI Key | DBLPLFDOXGZJKL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H12NO4/c19-17(20)12-8-14(18-13-4-2-1-3-11(12)13)10-5-6-15-16(7-10)22-9-21-15/h1-8,11H,9H2,(H,19,20) |
IUPAC Name | 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid |
Common Name | 2-(1,3-Benzodioxol-5-yl)-4-quinolinecarboxylicacid |
Canonical SMILES (Daylight) | OC(=O)C1=CC(=[N]=[C]2=CC=CC=C12)c1ccc2c(c1)OCO2 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 247960 |
ChemSpider ID | 586615 |
ChEMBL ID | 1571058 |
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, 18:48:11 (hh:mm:ss) |
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