Molecule Type | heteromolecule |
Residue Name (RNME) | 6FGK |
Formula | C18H20NO5 |
IUPAC InChI Key | LORAXPOCQOMGID-NJVUAGGXSA-N |
IUPAC InChI | InChI=1S/C18H20NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-16,19H,5,8-9H2,1-2H3/t10-,15+,16+,18+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO[C@@H]1C=C[C@]23[C@H](C1)[NH](C)C[C@@H]2OC(=O)c1c3cc2OCOc2c1 |
Number of atoms | 44 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1741569 |
ChEMBL ID | 1976572 |
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 | 2:18:05 (hh:mm:ss) |
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