C18H27N4O8P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)2SQ6
FormulaC18H27N4O8P
IUPAC InChI Key
QVMRKLUEWVADAY-PGUXBMHVSA-N
IUPAC InChI
InChI=1S/C18H27N4O8P/c1-10(16(24)19-4)21-18(26)15(22-17(25)11(2)20-12(3)23)9-13-5-7-14(8-6-13)30-31(27,28)29/h5-8,10-11,15H,9H2,1-4H3,(H,19,24)(H,20,23)(H,21,26)(H,22,25)(H2,27,28,29)/t10-,11-,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)Cc1ccc(cc1)OP(=O)(O)O)C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID721743
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:

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 Time0:12:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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