Molecule Type | amino acid |
Residue Name (RNME) | MBH1 |
Formula | C23H27ClN4O5 |
IUPAC InChI Key | FCVJYBGRMIZAEI-PJSUUKDQSA-N |
IUPAC InChI | InChI=1S/C23H27ClN4O5/c1-13(21(30)25-4)27-23(32)20(28-22(31)14(2)26-15(3)29)16-10-11-19(18(24)12-16)33-17-8-6-5-7-9-17/h5-14,20H,1-4H3,(H,25,30)(H,26,29)(H,27,32)(H,28,31)/t13-,14-,20+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@@H](c1ccc(c(c1)Cl)Oc1ccccc1)NC(=O)[C@@H](NC(=O)C)C)C |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 701668 |
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 | 0:06:05 (hh:mm:ss) |
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