Molecule Type | heteromolecule |
Residue Name (RNME) | 713M |
Formula | C15H10Cl2NO4 |
IUPAC InChI Key | TVQRUKZAWSJVRX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H11Cl2NO4/c16-10-6-5-9(7-11(10)17)15(21)18-12-3-1-2-4-13(12)22-8-14(19)20/h1-7H,8H2,(H,18,21)(H,19,20) |
IUPAC Name | 2-[2-[(3,4-dichlorobenzoyl)amino]phenoxy]acetic acid |
Common Name | clamidoxicacid |
Canonical SMILES (Daylight) | OC(=O)COc1ccccc1NC(=O)c1ccc(c(c1)Cl)Cl |
Number of atoms | 32 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 255153 |
ChemSpider ID | 21151 |
ChEMBL ID | 2104565 |
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 | 34 days, 22:59:59 (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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