C32H40N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MHTW
FormulaC32H40N4O
IUPAC InChI Key
IZXNXPFDRDDJCC-SOQDJZOUSA-N
IUPAC InChI
InChI=1S/C32H42N4O/c1-18-11-20-14-28-26(31(15-18)23(20)5-3-9-34-31)13-21(17-33-28)27-8-7-25-29(36-27)30(37)22-12-19(2)16-32(25)24(22)6-4-10-35-32/h7-8,13,17-25,34-35H,3-6,9-12,14-16H2,1-2H3/t18-,19-,20+,21?,22-,23-,24-,25?,31-,32-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1C[C@H]2C(=O)C3=[N]=C(C=C[C@H]3[C@@]3(C1)[C@@H]2CCCN3)[C@H]1C=[N]=C2C(=C1)[C@@]13NCCC[C@@H]3[C@H](C2)C[C@H](C1)C
Number of atoms77
Net Charge0
Forcefieldmultiple
Molecule ID544222
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:02:05 (hh:mm:ss)

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