Molecule Type | heteromolecule |
Residue Name (RNME) | J62S |
Formula | C13H15ClN2O3S |
IUPAC InChI Key | VUHKCUZAPQAPTH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H15ClN2O3S/c1-13(2,3)11(19)16-12(20)15-7-4-5-9(14)8(6-7)10(17)18/h4-6H,1-3H3,(H,17,18)(H2,15,16,19,20) |
IUPAC Name | 2-chloro-5-(2,2-dimethylpropanoylcarbamothioylamino)benzoic acid |
Common Name | 2-Chloro-5-{[(2,2-dimethylpropanoyl)carbamothioyl]aminobenzoicacid |
Canonical SMILES (Daylight) | OC(=O)c1cc(ccc1Cl)NC(=S)NC(=O)C(C)(C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 326189 |
ChemSpider ID | 778519 |
ChEMBL ID | 1489970 |
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, 6:58:12 (hh:mm:ss) |
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