C27H30N4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VW9T
FormulaC27H30N4O2
IUPAC InChI Key
WDZCLWVYRLHYCC-RPLLCQBOSA-N
IUPAC InChI
InChI=1S/C27H31N4O2/c1-20-28-14-15-30(20)17-21-8-7-11-23(16-21)26(33)31-18-24(22-9-3-2-4-10-22)27(19-31)13-6-5-12-25(32)29-27/h2-4,7-11,14,16,24H,5-6,12-13,15,17-19H2,1H3,(H,29,32)/t24-,27+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CCCC[C@@]2(N1)CN(C[C@H]2c1ccccc1)C(=O)c1cccc(c1)CN1CC=[N]=C1C
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID719262
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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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:10:49 (hh:mm:ss)

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