Molecule Type | heteromolecule |
Residue Name (RNME) | 1HTT |
Formula | C8H7ClO3 |
IUPAC InChI Key | PQKYPMGTDHNSRL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C8H7ClO3/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-4,11H,1H3 |
IUPAC Name | 5-Chloro-2-hydroxy-3-methoxybenzaldehyde |
Common Name | 5-Chloro-2-hydroxy-3-methoxybenzaldehyde |
Canonical SMILES (Daylight) | COc1cc(Cl)cc(c1O)C=O |
Number of atoms | 19 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 48174 |
ChemSpider ID | 4324296 |
ChEMBL ID | 3660321 |
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 | 4:27:14 (hh:mm:ss) |
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