1,1'-(1,4-Diazepane-1,4-diyl)bis(2-aminoethanone) | C9H18N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JWDI
FormulaC9H18N4O2
IUPAC InChI Key
BEKYRSXGOFLCKM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H18N4O2/c10-6-8(14)12-2-1-3-13(5-4-12)9(15)7-11/h1-7,10-11H2
IUPAC Name
2-amino-1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]ethanone
Common Name1,1'-(1,4-Diazepane-1,4-diyl)bis(2-aminoethanone)
Canonical SMILES (Daylight)
NCC(=O)N1CCCN(CC1)C(=O)CN
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID233298
ChemSpider ID8618648
ChEMBL ID 145680
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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