(6S)-6-Amino-2-methyl-2-heptanol | C8H19NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UADV
FormulaC8H19NO
IUPAC InChI Key
LREQLEBVOXIEOM-ZETCQYMHSA-N
IUPAC InChI
InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3/t7-/m0/s1
IUPAC Name
(6S)-6-amino-2-methylheptan-2-ol
Common Name(6S)-6-Amino-2-methyl-2-heptanol
Canonical SMILES (Daylight)
C[C@@H](CCCC(O)(C)C)N
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID152612
ChemSpider ID5036561
ChEMBL ID 1741422
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2 days, 6:56:36 (hh:mm:ss)

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