Molecule Type | heteromolecule |
Residue Name (RNME) | ZL9F |
Formula | C21H26NO6 |
IUPAC InChI Key | FCDWTWTWEDBVBX-CZUORRHYSA-N |
IUPAC InChI | InChI=1S/C21H27NO6/c1-5-7-14-11-18(23)28-19-12(3)17(10-9-15(14)19)27-13(4)20(24)22-16(8-6-2)21(25)26/h9-11,13,16H,5-8H2,1-4H3,(H,22,24)(H,25,26)/t13-,16-/m1/s1 |
IUPAC Name | (2R)-2-[[(2R)-2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxypropanoyl]amino]pentanoic acid |
Common Name | |
Canonical SMILES (Daylight) | CCC[C@H](C(=O)O)NC(=O)[C@H](Oc1ccc2c(c1C)oc(=O)cc2CCC)C |
Number of atoms | 54 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 364742 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 0:08:24 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted