C30H6N6O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)31C6
FormulaC30H6N6O6
IUPAC InChI Key
IUYIDHJISXOIQL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C30H6N6O6/c37-25-13-7-1-2-4-6-5-3(1)9-15(27(39)32-20(9)13)22-11(5)17(29(41)34-22)24-12(6)18(30(42)36-24)23-10(4)16(28(40)35-23)21-8(2)14(19(7)31-25)26(38)33-21/h(H,31,37)(H,32,39)(H,33,38)(H,34,41)(H,35,40)(H,36,42)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=c1[nH]c2c3c1c1[nH]c(=O)c4c1c1c3c3c5c2c(=O)[nH]c5c2c5c3c3c1c1c4[nH]c(=O)c1c1c3c(c5[nH]c2=O)c(=O)[nH]1
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID615224
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time11:48:03 (hh:mm:ss)

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