Molecule Type | heteromolecule |
Residue Name (RNME) | ETNT |
Formula | C21H18N2O5 |
IUPAC InChI Key | BMGQFBABFVSNBK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C21H18N2O5/c24-20-12-18(28-14-15-5-2-1-3-6-15)9-10-19(20)21(25)22-13-16-7-4-8-17(11-16)23(26)27/h1-12,24H,13-14H2,(H,22,25) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(c1ccc(cc1O)OCc1ccccc1)NCc1cccc(c1)N(=O)=O |
Number of atoms | 46 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 598206 |
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 | 9:05:46 (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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