1,1-Diethyl-3-(1-methyl-1H-benzotriazol-5-yl)urea | C12H17N5O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XNNR
FormulaC12H17N5O
IUPAC InChI Key
XGTSJZCLIZZSCN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H19N5O/c1-4-17(5-2)12(18)13-9-6-7-11-10(8-9)14-15-16(11)3/h6-7,15H,4-5,8H2,1-3H3,(H,13,18)
IUPAC Name
Common Name1,1-Diethyl-3-(1-methyl-1H-benzotriazol-5-yl)urea
Canonical SMILES (Daylight)
CCN(C(=O)NC1=CC=c2c(C1)n[nH]n2C)CC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323231
ChemSpider ID568438
ChEMBL ID 1404271
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 Time7:24:28 (hh:mm:ss)

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Calculated Solvation Free Energy

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