C21H22N5O7P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LA1L
FormulaC21H22N5O7P
IUPAC InChI Key
QTIUVJVUYQYNKO-GVDBMIGSSA-N
IUPAC InChI
InChI=1S/C21H22N5O7P/c27-15-8-17(33-16(15)10-32-34(29,30)31)26-11-23-18-19(26)24-21(25-20(18)28)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15-17,22,27H,8-10H2,(H,25,28)(H2,29,30,31)/t15-,16+,17+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OP(=O)(O)OC[C@H]1O[C@@H](N2C3=[N]=C(NC(=O)C3=[N]=C2)NCc2c3c(cccc3)ccc2)C[C@@H]1O
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID313564
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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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) 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 Time0:05:17 (hh:mm:ss)

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