Molecule Type | heteromolecule |
Residue Name (RNME) | RQWD |
Formula | C19H12Cl4O |
IUPAC InChI Key | LQJOUOUVRYQBGD-UTLPMFLDSA-N |
IUPAC InChI | InChI=1S/C19H12Cl4O/c20-15-5-1-3-11(17(15)22)9-13-7-8-14(19(13)24)10-12-4-2-6-16(21)18(12)23/h1-6,9-10H,7-8H2/b13-9+,14-10+ |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1/C(=C/c2cccc(c2Cl)Cl)/CC/C/1=C\c1cccc(c1Cl)Cl |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 371145 |
ChEMBL ID | 1089554 |
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 | 2 days, 8:06:06 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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