C18H24N9O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GARO
FormulaC18H24N9O4
IUPAC InChI Key
IHDFHGVGGKZYCU-HOTGVXAUSA-N
IUPAC InChI
InChI=1S/C18H27N9O4/c1-20-9-11(24(5)17(30)26(7)13(9)28)22(3)15(20)19-16-21(2)10-12(23(16)4)25(6)18(31)27(8)14(10)29/h15-16,19H,1-8H3/t15-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1c2c(N([C@H]1N[C@@H]1N(C)c3c(N1C)n(C)c(=O)n(c3=O)C)C)c(=O)n(c(=O)n2C)C
Number of atoms55
Net Charge1
Forcefieldmultiple
Molecule ID229901
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 Time0:06:04 (hh:mm:ss)

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Calculated Solvation Free Energy

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