C19H29N5O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5VYO
FormulaC19H29N5O4
IUPAC InChI Key
BTRFEEJQJJDLKU-JEDBISTDSA-N
IUPAC InChI
InChI=1S/C19H29N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h4,6,10-11,14,17-19,21,25H,7,9,20,22-23H2,1-3H3/t14-,17+,18+,19+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc2[NH2][C@H]([NH2][C@H](c2cc1OC)N)N(C#CCN[C@@H]([C@@H]1C=CCO1)O)C
Number of atoms57
Net Charge2
Forcefieldmultiple
Molecule ID699743
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time17:59:35 (hh:mm:ss)

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