Molecule Type | heteromolecule |
Residue Name (RNME) | Y0JD |
Formula | C22H21NO4 |
IUPAC InChI Key | DHUONFGEZUEDGK-KDURUIRLSA-N |
IUPAC InChI | InChI=1S/C22H21NO4/c1-14-9-11-15(12-10-14)22(26)27-17-6-4-5-16(13-17)23-20(24)18-7-2-3-8-19(18)21(23)25/h4-6,9-13,18-19H,2-3,7-8H2,1H3/t18-,19+ |
IUPAC Name | [3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate |
Common Name | |
Canonical SMILES (Daylight) | Cc1ccc(cc1)C(=O)Oc1cccc(c1)N1C(=O)[C@@H]2[C@H](C1=O)CCCC2 |
Number of atoms | 48 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1156758 |
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 | 4:48:24 (hh:mm:ss) |
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