Morpholine-4-carboxylicacidindan-5-ylester | C14H17NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3C4Z
FormulaC14H17NO3
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 NameMorpholine-4-carboxylicacidindan-5-ylester
Canonical SMILES (Daylight)
C1COCCN1C(=O)Oc1cc2CCCc2cc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320449
ChemSpider ID847930
ChEMBL ID 1309249
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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) 1000 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.

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Data

Current Processing StateCompleted
Total Processing Time7:13:58 (hh:mm:ss)

ATB Pipeline Setting

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