C18H20ClNO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AZKS
FormulaC18H20ClNO4
IUPAC InChI Key
INRMSLZELQFEHY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20ClNO4/c19-15-9-13-11-3-1-2-4-12(11)18(22)24-17(13)14(16(15)21)10-20-5-7-23-8-6-20/h9,21H,1-8,10H2
IUPAC Name
2-chloro-3-hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
Common Name
Canonical SMILES (Daylight)
Clc1cc2c(c(c1O)CN1CCOCC1)oc(=O)c1c2CCCC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805195
ChEMBL ID 1594989
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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Data

Current Processing StateCompleted
Total Processing Time2:36:04 (hh:mm:ss)

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