C30H31N7O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3MJO
FormulaC30H31N7O2
IUPAC InChI Key
OCQYXBFQAYCXPF-QCLHFGHNSA-N
IUPAC InChI
InChI=1S/C30H32N7O2/c1-30(2,3)16-21(17-31)29(38)36-15-7-8-22(18-36)37-28-25(27(32)33-19-34-28)26(35-37)20-11-13-24(14-12-20)39-23-9-5-4-6-10-23/h4-6,9-14,16,19,22,25H,7-8,15,18,32H2,1-3H3/b21-16+/t22-,25?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#C/C(=C\C(C)(C)C)/C(=O)N1CCC[C@H](C1)N1N=C([C@@H]2C1=[N]=[CH]=[N]=C2N)c1ccc(cc1)Oc1ccccc1
Number of atoms70
Net Charge0
Forcefieldmultiple
Molecule ID364895
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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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:

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 Time2 days, 22:56:13 (hh:mm:ss)

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Calculated Solvation Free Energy

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