Ethyl9H-xanthen-9-ylcarbamate | C16H15NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8VP7
FormulaC16H15NO3
IUPAC InChI Key
ZRHIXOCIICXSFL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15NO3/c1-2-19-16(18)17-15-11-7-3-5-9-13(11)20-14-10-6-4-8-12(14)15/h3-10,15H,2H2,1H3,(H,17,18)
IUPAC Name
ethyl N-(9H-xanthen-9-yl)carbamate
Common NameEthyl9H-xanthen-9-ylcarbamate
Canonical SMILES (Daylight)
CCOC(=O)NC1c2c(Oc3c1cccc3)cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID458696
ChemSpider ID203130
ChEMBL ID 1310990
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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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 day, 3:54:12 (hh:mm:ss)

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Calculated Solvation Free Energy

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