C15H14N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6REY
FormulaC15H14N2O4
IUPAC InChI Key
SFHOQLMKJREGFA-YFCNSXCBSA-N
IUPAC InChI
InChI=1S/C15H15N2O4/c18-13-12-11(14(19)20)10-4-5-15(12,21-10)8-17(13)7-9-3-1-2-6-16-9/h1,3-6,10-12H,2,7-8H2,(H,19,20)/t10-,11+,12+,15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@H]1[C@@H]2C(=O)N(C[C@@]32O[C@H]1C=C3)CC1=[N]=CCC=C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329381
ChEMBL ID 1587854
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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 Time2 days, 5:44:15 (hh:mm:ss)

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