Molecule Type | heteromolecule |
Residue Name (RNME) | OGNQ |
Formula | C16H15ClO3 |
IUPAC InChI Key | FBEICSBDGJGKIP-VFFVRTRHSA-N |
IUPAC InChI | InChI=1S/C16H15ClO3/c1-7-11-8(2)14(18)16(20)13(15(11)19)12(7)9-3-5-10(17)6-4-9/h3-7,11-13,18H,1-2H3/t7-,11-,12-,13-/m0/s1 |
IUPAC Name | |
Common Name | 7-(4-Chlorophenyl)-3-hydroxy-4,6-dimethylbicyclo[3.2.1]oct-3-ene-2,8-dione |
Canonical SMILES (Daylight) | Clc1ccc(cc1)[C@@H]1[C@@H](C)[C@@H]2C(=O)[C@H]1C(=O)C(=C2C)O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335256 |
ChemSpider ID | 331399 |
ChEMBL ID | 1968108 |
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, 7:06:09 (hh:mm:ss) |
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