C18H22N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7OFB
FormulaC18H22N4O2
IUPAC InChI Key
UWDSNDOLVCLEJW-BBRMVZONSA-N
IUPAC InChI
InChI=1S/C18H22N4O2/c1-10(2)16-18(24)20-13(9-23)6-12-8-22-17-11(7-19-22)4-5-14(15(12)17)21(16)3/h4-5,7-8,10,13,16,23H,6,9H2,1-3H3,(H,20,24)/t13-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1NC(=O)[C@H](C(C)C)N(c2c3c(C1)cn1c3c(cn1)cc2)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1918088
ChEMBL ID 271403
Visibility Public
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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 Time1:48:22 (hh:mm:ss)

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