Molecule Type | heteromolecule |
Residue Name (RNME) | LQV2 |
Formula | C14H17N3O4S2 |
IUPAC InChI Key | YKLRWXBQINZNRT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H17N3O4S2/c1-4-21-13(18)12-10(3)15-14(22-12)16-17-23(19,20)11-7-5-9(2)6-8-11/h5-8,16-17H,4H2,1-3H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)C1=[C](=[N]=C(S1)NNS(=O)(=O)c1ccc(cc1)C)C |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1182195 |
ChEMBL ID | 1276478 |
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 | 3:42:11 (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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