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Showing NP-Card for (3r)-1,1,3-tribromoheptan-2-one (NP0220008)

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Record Information
Version2.0
Created at2022-09-05 21:11:57 UTC
Updated at2022-09-05 21:11:58 UTC
NP-MRD IDNP0220008
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3r)-1,1,3-tribromoheptan-2-one
Description(3R)-1,1,3-tribromoheptan-2-one belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group. (3r)-1,1,3-tribromoheptan-2-one is found in Bonnemaisonia hamifera. Based on a literature review very few articles have been published on (3R)-1,1,3-tribromoheptan-2-one.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0220008 ((3r)-1,1,3-tribromoheptan-2-one)


  Mrv1652309052223112D          

 11 10  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for NP0220008 ((3r)-1,1,3-tribromoheptan-2-one)

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3D SDF for NP0220008 ((3r)-1,1,3-tribromoheptan-2-one)

  Mrv1652309052223112D          

 11 10  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC[C@@H](Br)C(=O)C(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/C7H11Br3O/c1-2-3-4-5(8)6(11)7(9)10/h5,7H,2-4H2,1H3/t5-/m1/s1

> <INCHI_KEY>
LXTJHNBZXQMSBE-RXMQYKEDSA-N

> <FORMULA>
C7H11Br3O

> <MOLECULAR_WEIGHT>
350.876

> <EXACT_MASS>
347.836004

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
23.468552836366236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-1,1,3-tribromoheptan-2-one

> <JCHEM_LOGP>
3.6525861976666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.152291528449716

> <JCHEM_PKA_STRONGEST_BASIC>
-8.1269856205873

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
57.7604

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-1,1,3-tribromoheptan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0220008 ((3r)-1,1,3-tribromoheptan-2-one)
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PDB for NP0220008 ((3r)-1,1,3-tribromoheptan-2-one)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0       7.287   1.127   0.000  0.00  0.00          Br+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0      11.288   3.437   0.000  0.00  0.00          Br+0
HETATM   11 Br   UNK     0       9.955   1.127   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0220008 ((3r)-1,1,3-tribromoheptan-2-one)
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SMILES for NP0220008 ((3r)-1,1,3-tribromoheptan-2-one)
CCCC[C@@H](Br)C(=O)C(Br)Br
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INCHI for NP0220008 ((3r)-1,1,3-tribromoheptan-2-one)
InChI=1S/C7H11Br3O/c1-2-3-4-5(8)6(11)7(9)10/h5,7H,2-4H2,1H3/t5-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H11Br3O
Average Mass350.8760 Da
Monoisotopic Mass347.83600 Da
IUPAC Name(3R)-1,1,3-tribromoheptan-2-one
Traditional Name(3R)-1,1,3-tribromoheptan-2-one
CAS Registry NumberNot Available
SMILES
CCCC[C@@H](Br)C(=O)C(Br)Br
InChI Identifier
InChI=1S/C7H11Br3O/c1-2-3-4-5(8)6(11)7(9)10/h5,7H,2-4H2,1H3/t5-/m1/s1
InChI KeyLXTJHNBZXQMSBE-RXMQYKEDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bonnemaisonia hamiferaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlpha-haloketones  
Alternative Parents
Substituents
  • Alpha-haloketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl bromide
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.65ChemAxon
pKa (Strongest Acidic)15.15ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.76 m³·mol⁻¹ChemAxon
Polarizability23.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163027295  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]