C10H9NO | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F113
FormulaC10H9NO
IUPAC InChI Key
XOHVIMPHVBEINY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H10NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6,8,12H,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=CC(=[N]=C2[C@H]1C=CC=C2)O
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID342
Visibility Public
Molecule Tags

Format

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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Fragment-Based Charges

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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 Time9:54:25 (hh:mm:ss)

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