C13H13N5O5PS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typenucleic acid
Residue Name (RNME)WX2U
FormulaC13H13N5O5PS
IUPAC InChI Key
OWFKUTRZRKNUOG-NCDPQLSCSA-N
IUPAC InChI
InChI=1S/C13H17N5O5PS/c14-11-16-8-7(9(19)17-11)15-4-18(8)6-3-12(20)1-5-2-13(5,10(12)22-6)23-24(21)25/h4-6,8,10,16,20,24H,1-3,14H2,(H,21,25)/t5-,6-,8?,10+,12+,13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
S[P@@H](=O)O[C@]12C[C@H]1C[C@]1(O)C[C@@H](O[C@H]21)N1[C@@H]2NC(=[N]=[C](=O)C2=[N]=C1)N
Number of atoms38
Net Charge-1
Forcefieldmultiple
Molecule ID358354
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 Time2 days, 12:56:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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