Molecule Type | heteromolecule |
Residue Name (RNME) | ZFSB |
Formula | C7H12N2O4 |
IUPAC InChI Key | SCVZUBLUQMMQED-SCSAIBSYSA-N |
IUPAC InChI | InChI=1S/C7H12N2O4/c1-4(7(12)13)9-6(11)3-8-5(2)10/h4H,3H2,1-2H3,(H,8,10)(H,9,11)(H,12,13)/t4-/m1/s1 |
IUPAC Name | |
Common Name | N-Acetylglycyl-D-alanine |
Canonical SMILES (Daylight) | O=C(N[C@@H](C(=O)O)C)CNC(=O)C |
Number of atoms | 25 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 73728 |
ChemSpider ID | 24681655 |
ChEMBL ID | 173918 |
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 | 10:02:16 (hh:mm:ss) |
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