Molecule Type | heteromolecule |
Residue Name (RNME) | G2JD |
Formula | C21H18N6O4S2 |
IUPAC InChI Key | WMOSALFAYVVDQF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H21N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1,3-8,11,19,23H,2,9-10,12H2,(H,28,29)(H2,24,27,30) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)COc1ccc(cc1)C1=[N]=C(NC1)CNC(=O)NC1=[N]=C[C@H](S1)SC1=[N]=CC=CC1 |
Number of atoms | 51 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313571 |
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 | 0:09:42 (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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