C15H22N3O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)C1DQ
FormulaC15H22N3O5
IUPAC InChI Key
OFYWBLDGVMMUIE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H22N3O5/c1-16-6-8-23-13-10(18-15(19)17-2)11(20-3)9-5-7-22-12(9)14(13)21-4/h5,7H,6,8,16H2,1-4H3,(H2,17,18,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH2]CCOc1c(NC(=O)NC)c(OC)c2c(c1OC)occ2
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1769130
ChEMBL ID 430954
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time3:53:56 (hh:mm:ss)

Calculated Solvation Free Energy

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