Molecule Type | amino acid |
Residue Name (RNME) | YFM8 |
Formula | C23H32N4O7 |
IUPAC InChI Key | DQKAVXVVYZVVFH-BQFCYCMXSA-N |
IUPAC InChI | InChI=1S/C23H32N4O7/c1-15-21(30)27(16(2)22(31)33-3)12-8-11-26(23(32)34-4)14-19(28)25-18(20(29)24-15)13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18H,8,11-14H2,1-4H3,(H,24,29)(H,25,28)/t15-,16-,18-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COC(=O)N1CCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1)Cc1ccccc1)C)[C@@H](C)C(=O)OC |
Number of atoms | 66 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 336059 |
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 | 0:10:10 (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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