C19H22NO4PS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NRTV
FormulaC19H22NO4PS
IUPAC InChI Key
FSMORPKWAPCBHN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H22NO4PS/c1-4-23-25(21,24-5-2)13-14-6-8-15(9-7-14)19-20-17-11-10-16(22-3)12-18(17)26-19/h6-12H,4-5,13H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOP(=O)(Cc1ccc(cc1)C1=[N]=[C]2=CC=C(C=C2S1)OC)OCC
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049252
ChEMBL ID 433918
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time2:32:49 (hh:mm:ss)

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