Molecule Type | heteromolecule |
Residue Name (RNME) | 8L66 |
Formula | C16H16O4 |
IUPAC InChI Key | LRRQSCPPOIUNGX-HNNXBMFYSA-N |
IUPAC InChI | InChI=1S/C16H16O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15,17H,1-2H3/t15-/m0/s1 |
IUPAC Name | (2S)-2-hydroxy-1,2-bis(4-methoxyphenyl)ethanone |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)C(=O)[C@H](c1ccc(cc1)OC)O |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 358584 |
ChEMBL ID | 370299 |
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, 7:42:10 (hh:mm:ss) |
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