Molecule Type | heteromolecule |
Residue Name (RNME) | UJKX |
Formula | C14H11ClO2 |
IUPAC InChI Key | STMXDGLZXDOVJG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H11ClO2/c15-12-5-1-10(2-6-12)9-14(17)11-3-7-13(16)8-4-11/h1-8,16H,9H2 |
IUPAC Name | 2-(4-chlorophenyl)-1-(4-hydroxyphenyl)ethanone |
Common Name | 2-(4-Chlorophenyl)-1-(4-hydroxyphenyl)ethanone |
Canonical SMILES (Daylight) | Oc1ccc(cc1)C(=O)Cc1ccc(cc1)Cl |
Number of atoms | 28 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 130991 |
ChemSpider ID | 2008427 |
ChEMBL ID | 1301606 |
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 | 7:33:07 (hh:mm:ss) |
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