(6S)-2-Chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide | C14H15ClN2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4I5
FormulaC14H15ClN2O
IUPAC InChI Key
ABIVOOWWGYJNLV-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C14H15ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h5-7,10,17H,1-4H2,(H2,16,18)/t10-/m0/s1
IUPAC Name
(6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide
Common Name(6S)-2-Chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide
Canonical SMILES (Daylight)
NC(=O)[C@H]1CCCCc2c1[nH]c1c2cc(cc1)Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID13948
ChemSpider ID798471
ChEMBL ID 198609
PDB hetId 4I5
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
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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 Time2 days, 11:50:00 (hh:mm:ss)

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