Molecule Type | amino acid |
Residue Name (RNME) | UPRW |
Formula | C26H43N5O7S |
IUPAC InChI Key | YBOMGXXWOSTTQQ-FQEVSTJZSA-N |
IUPAC InChI | InChI=1S/C26H43N5O7S/c1-18(2)16-29(24(33)20(5)28-25(34)26(6,7)8)14-11-15-30(17-23(32)27-19(3)4)39(37,38)22-13-10-9-12-21(22)31(35)36/h9-10,12-13,18-20H,11,14-17H2,1-8H3,(H,27,32)(H,28,34)/t20-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(CN(C(=O)[C@@H](NC(=O)C(C)(C)C)C)CCCN(S(=O)(=O)c1ccccc1N(=O)=O)CC(=O)NC(C)C)C |
Number of atoms | 82 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613277 |
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 | 0:07:13 (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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