Molecule Type | heteromolecule |
Residue Name (RNME) | EBZT |
Formula | C19H23NO4 |
IUPAC InChI Key | USKYNXDKHOQJKK-KYTINCRQSA-N |
IUPAC InChI | InChI=1S/C19H23NO4/c1-11(18(23)24)16-15(21)7-8-19(17(16)22)10-13(19)14(20)9-12-5-3-2-4-6-12/h2-6,11,13-14,16H,7-10,20H2,1H3,(H,23,24)/t11-,13-,14+,16+,19+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | N[C@H]([C@H]1C[C@]21CCC(=O)[C@@H](C2=O)[C@H](C(=O)O)C)Cc1ccccc1 |
Number of atoms | 47 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335743 |
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 | 2 days, 19:41:51 (hh:mm:ss) |
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