(3aS,6S,7aS)-Octahydro-1H-indol-6-ol | C8H16NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)09Q3
FormulaC8H16NO
IUPAC InChI Key
KYZBJIDAXFDQFH-FXQIFTODSA-N
IUPAC InChI
InChI=1S/C8H16NO/c10-7-2-1-6-3-4-9-8(6)5-7/h6-8,10H,1-5,9H2/t6-,7-,8-/m0/s1
IUPAC Name
Common Name(3aS,6S,7aS)-Octahydro-1H-indol-6-ol
Canonical SMILES (Daylight)
O[C@H]1CC[C@@H]2[C@H](C1)[NH2]CC2
Number of atoms26
Net Charge1
Forcefieldmultiple
Molecule ID98898
ChemSpider ID58136692
ChEMBL ID 3318896
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time5:32:01 (hh:mm:ss)

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