Molecule Type | heteromolecule |
Residue Name (RNME) | XRPX |
Formula | C14H24N4O4 |
IUPAC InChI Key | XDZPGAJPBAREBH-QXEWZRGKSA-N |
IUPAC InChI | InChI=1S/C14H24N4O4/c1-8(12(20)15-4)17-13(21)11-6-5-7-18(11)14(22)9(2)16-10(3)19/h8-9,11H,5-7H2,1-4H3,(H,15,20)(H,16,19)(H,17,21)/t8-,9-,11-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(=O)N[C@@H](C)C(=O)N1[C@@H](CCC1)C(=O)N[C@@H](C)C(=O)NC |
Number of atoms | 46 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 307293 |
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, 17:41:31 (hh:mm:ss) |
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