C10H15N7O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T5F8
FormulaC10H15N7O3
IUPAC InChI Key
AOURSOBPNTVPRW-SUAKCOOASA-N
IUPAC InChI
InChI=1S/C10H16N7O3/c11-8-5-9(14-10(12)13-8)17(16-15-5)4-1-3(2-18)6(19)7(4)20/h3-4,6-7,16,18-20H,1-2,11-12H2/t3-,4-,6-,7+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)n1[nH]nc2c1=[N]=[C](=[N]=C2N)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304096
ChEMBL ID 281116
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, 18:28:15 (hh:mm:ss)

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Calculated Solvation Free Energy

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