3-Amino-4-(1-azepanyl)benzoicacid | C13H18N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9QJY
FormulaC13H18N2O2
IUPAC InChI Key
PNAOMCRVWSJFAJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H18N2O2/c14-11-9-10(13(16)17)5-6-12(11)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2,(H,16,17)
IUPAC Name
3-amino-4-(azepan-1-yl)benzoic acid
Common Name3-Amino-4-(1-azepanyl)benzoicacid
Canonical SMILES (Daylight)
OC(=O)c1ccc(N2CCCCCC2)c(c1)N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326253
ChemSpider ID781586
ChEMBL ID 1491490
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time21:08:15 (hh:mm:ss)

Similar compounds (1-1 of 1)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
326254 C13H17N2O2 3-amino-4-(azepan-1- ... 34 -1 ATB
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