C18H16N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N3TB
FormulaC18H16N2O4
IUPAC InChI Key
FTYGHHOIUQWKAV-JFIYKMOQSA-N
IUPAC InChI
InChI=1S/C18H16N2O4/c1-23-12-5-2-10(3-6-12)15-13-7-4-11(21)8-14(13)24-18-16(15)17(22)19-9-20-18/h2-9,15-16,18,21H,1H3,(H,19,20,22)/t15-,16-,18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)[C@H]1[C@@H]2C(=O)NC=N[C@@H]2Oc2c1ccc(c2)O
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1182201
ChEMBL ID 1276690
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:44:33 (hh:mm:ss)

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