Molecule Type | heteromolecule |
Residue Name (RNME) | ZPVV |
Formula | C24H38N4O4 |
IUPAC InChI Key | FWKYFMWOZGXOIN-VAMGGRTRSA-N |
IUPAC InChI | InChI=1S/C24H38N4O4/c1-18(26-12-3-7-22(26)30)16-20(28-14-5-9-24(28)32)17-19(27-13-4-8-23(27)31)10-15-25-11-2-6-21(25)29/h18-20H,2-17H2,1H3/t18-,19-,20-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1CCCN1[C@@H](C[C@H](N1CCCC1=O)C[C@H](N1CCCC1=O)C)CCN1CCCC1=O |
Number of atoms | 70 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366350 |
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 | 0:08:12 (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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