C31H31N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EXO2
FormulaC31H31N5O
IUPAC InChI Key
APIDLHXZLQAFHT-UZWMFBFFSA-N
IUPAC InChI
InChI=1S/C31H32N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19,33-34H2,1H3/b32-20+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=N)N1CCC(CC1)Oc1cc2c(c3ccccc3n2Cc2ccc3c(c2)cc(cc3)C(=[NH2])N)cc1
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID313551
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:

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Data

Current Processing StateCompleted
Total Processing Time0:02:25 (hh:mm:ss)

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