Molecule Type | heteromolecule |
Residue Name (RNME) | V0EP |
Formula | C17H17NO5 |
IUPAC InChI Key | FSMGGLPUXCKRGT-ZZXKWVIFSA-N |
IUPAC InChI | InChI=1S/C17H17NO5/c19-13-4-1-11(9-15(13)21)3-6-17(23)18-8-7-12-2-5-14(20)16(22)10-12/h1-6,9-10,19-22H,7-8H2,(H,18,23)/b6-3+ |
IUPAC Name | (E)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccc(c(c1)O)O |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 873248 |
ChEMBL ID | 68132 |
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 | 23:10:41 (hh:mm:ss) |
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