Molecule Type | heteromolecule |
Residue Name (RNME) | DKO1 |
Formula | C14H13N4OS2 |
IUPAC InChI Key | LDHIWEJPQDGCBS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H15N4OS2/c1-6-4-7(2)17-13-9(6)10(15)11(21-13)12(19)18-14-16-5-8(3)20-14/h4-5,9H,15H2,1-3H3,(H,16,18,19) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC1=CC(=[N]=C2[C@H]1C(=C(S2)C(=O)Nc1ncc(s1)C)N)C |
Number of atoms | 34 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 320391 |
ChEMBL ID | 1307919 |
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 | 10:59:13 (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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