C18H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AJZS
FormulaC18H18N2O4
IUPAC InChI Key
VILHTNRWUPGPPO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18N2O4/c1-23-14-6-4-5-13(11-14)12-19-17(21)9-10-20-15-7-2-3-8-16(15)24-18(20)22/h2-8,11H,9-10,12H2,1H3,(H,19,21)
IUPAC Name
N-[(3-methoxyphenyl)methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)CNC(=O)CCn1c(=O)oc2c1cccc2
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572432
ChEMBL ID 1306133
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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.

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Data

Current Processing StateCompleted
Total Processing Time1:33:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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