Molecule Type | amino acid |
Residue Name (RNME) | TR6D |
Formula | C21H30N4O5 |
IUPAC InChI Key | NGBGDHAXXSDEPU-ZOBUZTSGSA-N |
IUPAC InChI | InChI=1S/C21H30N4O5/c1-14-20(28)25(15(2)21(29)30-3)11-7-10-22-13-18(26)24-17(19(27)23-14)12-16-8-5-4-6-9-16/h4-6,8-9,14-15,17,22H,7,10-13H2,1-3H3,(H,23,27)(H,24,26)/t14-,15-,17-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)[C@@H](N1CCCNCC(=O)N[C@H](C(=O)N[C@H](C1=O)C)Cc1ccccc1)C |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 336034 |
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 | 0:08:06 (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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