Molecule Type | heteromolecule |
Residue Name (RNME) | H3EU |
Formula | C15H13NO4 |
IUPAC InChI Key | DUBNFGOONLXJAJ-GQCTYLIASA-N |
IUPAC InChI | InChI=1S/C15H13NO4/c17-15(6-4-12-2-1-7-18-12)16-9-11-3-5-13-14(8-11)20-10-19-13/h1-8H,9-10H2,(H,16,17)/b6-4+ |
IUPAC Name | N-(1,3-benzodioxol-5-ylmethyl)-3-furan-2-ylprop-2-enamide (E)-N-(1,3-benzodioxol-5-ylmethyl)-3-furan-2-ylprop-2-enamide |
Common Name | (2E)-N-(1,3-Benzodioxol-5-ylmethyl)-3-(2-furyl)acrylamide |
Canonical SMILES (Daylight) | O=C(/C=C/c1ccco1)NCc1ccc2c(c1)OCO2 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 247930 |
ChemSpider ID | 766855 |
ChEMBL ID | 1569781 |
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 day, 1:27:06 (hh:mm:ss) |
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