C12H26N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZQM0
FormulaC12H26N4
IUPAC InChI Key
ZNSHDSGTWKPAOH-NSHDSACASA-N
IUPAC InChI
InChI=1S/C12H26N4/c1-10(2)8-16-7-6-15(3)11(9-16)12-13-4-5-14-12/h10-11,15-16H,4-9H2,1-3H3,(H,13,14)/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(C[NH]1CC[NH]([C@@H](C1)C1=NCCN1)C)C
Number of atoms42
Net Charge2
Forcefieldmultiple
Molecule ID1164147
ChEMBL ID 40476
Visibility Public
Molecule Tags

Format

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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 Time1:38:05 (hh:mm:ss)

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