folescutol | C14H15NO5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9914
FormulaC14H15NO5
IUPAC InChI Key
FZRNEERXGKQYPH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15NO5/c16-11-6-10-9(8-15-1-3-19-4-2-15)5-14(18)20-13(10)7-12(11)17/h5-7,16-17H,1-4,8H2
IUPAC Name
6,7-dihydroxy-4-(morpholin-4-ylmethyl)chromen-2-one
Common Namefolescutol
Canonical SMILES (Daylight)
O=c1cc(CN2CCOCC2)c2c(o1)cc(c(c2)O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338050
ChemSpider ID4536088
ChEMBL ID 2104742
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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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 Time1 day, 4:51:22 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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