9H-Fluoren-9-ylmethyl[(2R,3R)-1,3-dihydroxy-2-butanyl]carbamate | C19H21NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QP90
FormulaC19H21NO4
IUPAC InChI Key
YOKDHMTZJSRRIQ-KZULUSFZSA-N
IUPAC InChI
InChI=1S/C19H21NO4/c1-12(22)18(10-21)20-19(23)24-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18,21-22H,10-11H2,1H3,(H,20,23)/t12-,18-/m1/s1
IUPAC Name
9H-fluoren-9-ylmethyl N-[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamate
Common Name9H-Fluoren-9-ylmethyl[(2R,3R)-1,3-dihydroxy-2-butanyl]carbamate
Canonical SMILES (Daylight)
C[C@@H](O)[C@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)CO
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID309437
ChemSpider ID5383277
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 Time4 days, 4:35:30 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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Calculated Solvation Free Energy

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