C10H15N5O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)X5A4
FormulaC10H15N5O5
IUPAC InChI Key
VNLXJXLJRGIZTH-VUVFZTIZSA-N
IUPAC InChI
InChI=1S/C10H19N5O5/c11-5-6(3(17)1-13-12)14-15-7(5)10-9(19)8(18)4(2-16)20-10/h4-5,7-10,13,15-16,18-19H,1-2,11-12H2/t4-,5?,7+,8-,9-,10+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(CNN)C1=NN[C@@H]([C@@H]1N)[C@H]1[C@@H]([C@H](O)[C@H](O1)CO)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342167
ChEMBL ID 3144074
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 Time1 day, 5:26:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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