Molecule Type | heteromolecule |
Residue Name (RNME) | WJP3 |
Formula | C14H14IN3O3 |
IUPAC InChI Key | SYPHJRMMJXBPQG-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H14IN3O3/c1-2-21-14(20)10-3-5-12(6-4-10)17-13(19)9-18-8-11(15)7-16-18/h3-8H,2,9H2,1H3,(H,17,19) |
IUPAC Name | ethyl 4-[[2-(4-iodopyrazol-1-yl)acetyl]amino]benzoate |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)c1ccc(cc1)NC(=O)Cn1ncc(c1)I |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 346022 |
ChEMBL ID | 3443193 |
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 | 14:26:20 (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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