C16H18N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MNLC
FormulaC16H18N4O5
IUPAC InChI Key
GQIYYXNRGRSBQK-QPUJVOFHSA-N
IUPAC InChI
InChI=1S/C16H18N4O5/c21-13-10(14(22)20-16(25)19-13)7-18-12(15(23)24)5-8-6-17-11-4-2-1-3-9(8)11/h1-4,8,10,12,17-18H,5-7H2,(H,23,24)(H2,19,20,21,22,25)/t8-,12+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1NC(=O)C(C(=O)N1)CN[C@@H](C(=O)O)C[C@H]1CNc2c1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID30880
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time1 day, 8:42:11 (hh:mm:ss)

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