C16H29N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7D3O
FormulaC16H29N2O4
IUPAC InChI Key
CXVCZPDIUBDSMX-AQNFWKISSA-N
IUPAC InChI
InChI=1S/C16H29N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h7,9-10,12-15,19H,3,5-6,8,17-18H2,1-2,4H3/t10-,13+,14-,15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=COC(=O)C1=C[C@H]([C@@H]([C@H](C1)N)[NH2][C@H](O)C)OC(CC)CC
Number of atoms51
Net Charge1
Forcefieldmultiple
Molecule ID698826
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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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 Time13:39:42 (hh:mm:ss)

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