Molecule Type | amino acid |
Residue Name (RNME) | TO1A |
Formula | C32H59N5O5 |
IUPAC InChI Key | ROFOWMDTDMXMPR-MGAMHGSISA-N |
IUPAC InChI | InChI=1S/C32H59N5O5/c1-13-23(8)28-32(42)35(10)25(18-21(4)5)29(39)33-24(17-20(2)3)30(40)36(11)26(19-22(6)7)31(41)34(9)16-14-15-27(38)37(28)12/h20-26,28H,13-19H2,1-12H3,(H,33,39)/t23-,24-,25-,26-,28-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC[C@@H]([C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N([C@H](C(=O)N(CCCC(=O)N1C)C)CC(C)C)C)C |
Number of atoms | 101 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 221671 |
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 | 0:05:55 (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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