Molecule Type | heteromolecule |
Residue Name (RNME) | K1CV |
Formula | C11H11Cl2N3O3 |
IUPAC InChI Key | QSJUZGGHXZSMOF-RXMQYKEDSA-N |
IUPAC InChI | InChI=1S/C11H11Cl2N3O3/c1-5(12)9(17)15-8-4-6(2-3-7(8)13)10(18)16-11(14)19/h2-5H,1H3,(H,15,17)(H3,14,16,18,19)/t5-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NC(=O)NC(=O)c1ccc(c(c1)NC(=O)[C@H](Cl)C)Cl |
Number of atoms | 30 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 161813 |
ChEMBL ID | 494461 |
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, 3:42:08 (hh:mm:ss) |
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