Molecule Type | heteromolecule |
Residue Name (RNME) | F9MM |
Formula | C20H17Cl2NO3 |
IUPAC InChI Key | QVEMLFNIOZASOI-KFKAGJAMSA-N |
IUPAC InChI | InChI=1S/C20H17Cl2NO3/c1-20(2)19(23-10-7-8-13(21)14(22)9-10)15-17(25)16(24)11-5-3-4-6-12(11)18(15)26-20/h3-9,15,18-19,23H,1-2H3/t15-,18+,19+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1[C@H]2[C@H](OC([C@@H]2Nc2ccc(c(c2)Cl)Cl)(C)C)c2c(C1=O)cccc2 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1713569 |
ChEMBL ID | 584746 |
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 | 3:26:06 (hh:mm:ss) |
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