C16H22N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6HCH
FormulaC16H22N4O4
IUPAC InChI Key
GMKMZZZAOYZLMB-MKZZRHPPSA-N
IUPAC InChI
InChI=1S/C16H22N4O4/c1-14(2)15(19(21)22)8-17-10-16(14,20(23)24)11-18(9-15)13(17)12-6-4-3-5-7-12/h3-7,13,17-18H,8-11H2,1-2H3/t13-,15-,16+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1(C)[C@@]2(C[N@@H]3C[C@]1(C[N@H](C2)[C@@H]3c1ccccc1)N(=O)=O)N(=O)=O
Number of atoms46
Net Charge2
Forcefieldmultiple
Molecule ID1805235
ChEMBL ID 1595643
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:34:03 (hh:mm:ss)

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