Molecule Type | heteromolecule |
Residue Name (RNME) | XS4H |
Formula | C19H20O4 |
IUPAC InChI Key | AKLXOACKWALWBM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H20O4/c20-14-16-6-4-8-18(12-16)22-10-2-1-3-11-23-19-9-5-7-17(13-19)15-21/h4-9,12-15H,1-3,10-11H2 |
IUPAC Name | 3-[5-(3-formylphenoxy)pentoxy]benzaldehyde |
Common Name | |
Canonical SMILES (Daylight) | O=Cc1cccc(c1)OCCCCCOc1cccc(c1)C=O |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1748913 |
ChEMBL ID | 2380542 |
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 | 2:06:05 (hh:mm:ss) |
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