Molecule Type | heteromolecule |
Residue Name (RNME) | CEWQ |
Formula | C27H28N2O7 |
IUPAC InChI Key | KJEBULYHNRNJTE-HGJFNOKFSA-N |
IUPAC InChI | InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+/t25-/m0/s1 |
IUPAC Name | |
Common Name | 2-Methoxyethyl(2E)-3-phenyl-2-propen-1-yl(4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate |
Canonical SMILES (Daylight) | COCCOC(=O)C1=C(C)NC(=C([C@@H]1c1cccc(c1)N(=O)=O)C(=O)OC/C=C/c1ccccc1)C |
Number of atoms | 64 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313566 |
ChemSpider ID | 21178909 |
ChEMBL ID | 452076 |
Clinial Phase (ChEMBL) | 4 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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