C27H34N6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5DJA
FormulaC27H34N6
IUPAC InChI Key
LMUPWXUIKWKQBP-PIUWFGKISA-N
IUPAC InChI
InChI=1S/C27H35N6/c1-17(19-8-12-22(13-9-19)26(30)31)16-24(20-10-14-23(15-11-20)27(32)33)7-4-18-2-5-21(6-3-18)25(28)29/h2-3,5-6,8-15,17,24,28,30H,4,7,16,32-33H2,1,29,31H3/b28-25-,30-26-/t17-,24-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](c1ccc(cc1)C(=N)[NH3])C[C@H](c1ccc(cc1)C(=[NH2])N)CCc1ccc(cc1)C(=N)[NH3]
Number of atoms67
Net Charge2
Forcefieldmultiple
Molecule ID1713606
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time0:04:00 (hh:mm:ss)

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