C18H22NO3P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RKQ2
FormulaC18H22NO3P
IUPAC InChI Key
ZNLXWYZMMYDGCE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H22NO3P/c1-13-5-7-17-15(11-13)16-12-14(2)6-8-18(16)19(17)9-3-4-10-23(20,21)22/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,20,21,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc2c(c1)c1cc(C)ccc1n2CCCCP(=O)(O)O
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID2022386
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:21:57 (hh:mm:ss)

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