Molecule Type | amino acid |
Residue Name (RNME) | 2SH4 |
Formula | C13H22N6O6 |
IUPAC InChI Key | DLQSEYLLOZLSDN-GEVIPFJHSA-N |
IUPAC InChI | InChI=1S/C13H22N6O6/c1-5(11(16)23)17-12(24)8(4-10(15)22)19-13(25)7(3-9(14)21)18-6(2)20/h5,7-8H,3-4H2,1-2H3,(H2,14,21)(H2,15,22)(H2,16,23)(H,17,24)(H,18,20)(H,19,25)/t5-,7-,8-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NC(=O)C[C@@H](C(=O)N[C@H](C(=O)N)C)NC(=O)[C@@H](NC(=O)C)CC(=O)N |
Number of atoms | 47 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 33640 |
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 | 1 day, 2:53:58 (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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