Ethyl5-carbamoyl-1H-indole-2-carboxylate | C12H12N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TX8U
FormulaC12H12N2O3
IUPAC InChI Key
HNSDWMLOQWSYEZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H12N2O3/c1-2-17-12(16)10-6-8-5-7(11(13)15)3-4-9(8)14-10/h3-6,14H,2H2,1H3,(H2,13,15)
IUPAC Name
Common NameEthyl5-carbamoyl-1H-indole-2-carboxylate
Canonical SMILES (Daylight)
CCOC(=O)c1cc2c([nH]1)ccc(c2)C(=O)N
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151399
ChemSpider ID28430376
ChEMBL ID 1939862
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 Time16:06:31 (hh:mm:ss)

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Calculated Solvation Free Energy

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