Molecule Type | heteromolecule |
Residue Name (RNME) | LWDK |
Formula | C21H23N2O6 |
IUPAC InChI Key | CCSCAXGHPODFEN-MRXNPFEDSA-N |
IUPAC InChI | InChI=1S/C21H24N2O6/c1-22-9-8-14-15(12-19(28-4)21(29-5)20(14)23(24)25)16(22)10-13-6-7-17(26-2)18(11-13)27-3/h6-9,11-12,16H,10H2,1-5H3/t16-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1OC)C[C@H]1N(C)C=Cc2c1cc(OC)c(c2N(=O)=O)OC |
Number of atoms | 52 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 333033 |
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 | 1:05:09 (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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