Molecule Type | heteromolecule |
Residue Name (RNME) | JEG1 |
Formula | C9H10N3OS |
IUPAC InChI Key | MUEJQVWHBDCMTA-ZCFIWIBFSA-N |
IUPAC InChI | InChI=1S/C9H10N3OS/c1-4-2-5-7(14-4)6(9(11)13)3-12-8(5)10/h2-3,6H,10H2,1H3,(H2,11,13)/t6-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NC(=O)[C@@H]1C=[N]=C(c2c1sc(c2)C)N |
Number of atoms | 24 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 78513 |
ChEMBL ID | 3098809 |
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 | 2:12:42 (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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