Molecule Type | heteromolecule |
Residue Name (RNME) | EJGD |
Formula | C20H22ClN5O5S |
IUPAC InChI Key | MVXUVKGSDKWGED-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H23ClN5O5S/c1-4-31-15(28)9-22-14(27)11-32-19-23-17-16(18(29)25(3)20(30)24(17)2)26(19)10-12-5-7-13(21)8-6-12/h5-8,16H,4,9-11H2,1-3H3,(H,22,27) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOC(=O)CNC(=O)CSC1=[N]=C2[C@H](N1Cc1ccc(cc1)Cl)C(=O)N(C(=O)N2C)C |
Number of atoms | 54 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 545829 |
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 | 0:03:08 (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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