Molecule Type | heteromolecule |
Residue Name (RNME) | 45L2 |
Formula | C12H21ClN4O4 |
IUPAC InChI Key | HCJKXNYVYMIFMS-ZKWXMUAHSA-N |
IUPAC InChI | InChI=1S/C12H21ClN4O4/c1-6(10(19)14-4)16-12(21)9(5-13)17-11(20)7(2)15-8(3)18/h6-7,9H,5H2,1-4H3,(H,14,19)(H,15,18)(H,16,21)(H,17,20)/t6-,7-,9-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CCl)C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1210476 |
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 | 2 days, 3:20:33 (hh:mm:ss) |
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