C27H23N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z5MJ
FormulaC27H23N5O4
IUPAC InChI Key
JWRAVAHWOZSJDY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C27H24N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17,31-32H,4-5,9,16H2,(H,28,34)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N1=[C](=NNN1)c1oc2c(c(=O)c1)cccc2NC(=O)c1ccc(cc1)OCCCCc1ccccc1
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID313672
ChEMBL ID 21333
Clinial Phase (ChEMBL) 3
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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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 Time34 days, 22:59:59 (hh:mm:ss)

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