C19H29N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GIOM
FormulaC19H29N5O3
IUPAC InChI Key
NQSXXCZVMBAILJ-PKOBYXMFSA-N
IUPAC InChI
InChI=1S/C19H31N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h9-12,17,19,23,25H,4-8,21H2,1-3H3,(H2,20,22)/t17-,19+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]([NH]1CCCN(C=C1)[C@@H]1[NH2]c2cc(OC)c(cc2C(=N1)N)OC)O
Number of atoms56
Net Charge2
Forcefieldmultiple
Molecule ID701509
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

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 Time15:34:07 (hh:mm:ss)

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