(4R)-2-Amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile | C20H13N3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JG72
FormulaC20H13N3O3
IUPAC InChI Key
KLHQWXOILCCTOX-GOSISDBHSA-N
IUPAC InChI
InChI=1S/C20H13N3O3/c21-11-17-18(13-5-3-6-14(10-13)23(24)25)16-9-8-12-4-1-2-7-15(12)19(16)26-20(17)22/h1-10,18H,22H2/t18-/m1/s1
IUPAC Name
(4R)-2-amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
Common Name(4R)-2-Amino-4-(3-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
Canonical SMILES (Daylight)
N#CC1=C(Oc2c([C@H]1c1cc(ccc1)N(=O)=O)ccc1c2cccc1)N
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID323593
ChemSpider ID588749
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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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:

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Data

Current Processing StateCompleted
Total Processing Time3 days, 9:11:43 (hh:mm:ss)

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