Molecule Type | heteromolecule |
Residue Name (RNME) | 38KY |
Formula | C14H11Cl2N3O3 |
IUPAC InChI Key | XMSJXUIKQKFKOK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H12Cl2N3O3/c15-9-2-1-3-10(16)13(9)14(22)18-8-4-5-17-11(6-8)19-12(21)7-20/h1-5,20H,6-7H2,(H,18,22)(H,19,21) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCC(=O)N[C]1=[N]=CC=C(C=1)NC(=O)c1c(Cl)cccc1Cl |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 257575 |
ChEMBL ID | 2420839 |
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, 9:24:56 (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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