Molecule Type | heteromolecule |
Residue Name (RNME) | 3C4Z |
Formula | C14H17NO3 |
IUPAC InChI Key | UWPRYCXYILOQNJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H17NO3/c16-14(15-6-8-17-9-7-15)18-13-5-4-11-2-1-3-12(11)10-13/h4-5,10H,1-3,6-9H2 |
IUPAC Name | 2,3-dihydro-1H-inden-5-yl morpholine-4-carboxylate |
Common Name | Morpholine-4-carboxylicacidindan-5-ylester |
Canonical SMILES (Daylight) | C1COCCN1C(=O)Oc1cc2CCCc2cc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320449 |
ChemSpider ID | 847930 |
ChEMBL ID | 1309249 |
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 | 7:13:58 (hh:mm:ss) |
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