C19H22N3OP | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GXJX
FormulaC19H22N3OP
IUPAC InChI Key
UWUWIGCMENGUDZ-DEOSSOPVSA-N
IUPAC InChI
InChI=1S/C19H22N3OP/c1-15-19(16(2)22(20-15)17-11-7-5-8-12-17)24(23,21(3)4)18-13-9-6-10-14-18/h5-14H,1-4H3/t24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1nn(c(c1[P@@](=O)(c1ccccc1)N(C)C)C)c1ccccc1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937086
ChEMBL ID 1549944
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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Data

Current Processing StateCompleted
Total Processing Time2:24:02 (hh:mm:ss)

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