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Showing NP-Card for 4,6-Heptadiyne-1,3-diol (NP0335182)

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Record Information
Version2.0
Created at2024-09-11 00:23:18 UTC
Updated at2024-09-11 00:23:18 UTC
NP-MRD IDNP0335182
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,6-Heptadiyne-1,3-diol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335182 (4,6-Heptadiyne-1,3-diol)


  Mrv2104 05262302552D          

  9  8  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  3  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for NP0335182 (4,6-Heptadiyne-1,3-diol)

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3D SDF for NP0335182 (4,6-Heptadiyne-1,3-diol)

  Mrv2104 05262302552D          

  9  8  0  0  0  0            999 V2000
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  0  0  0  0
  4  3  3  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCC(O)C#CC#C

> <INCHI_IDENTIFIER>
InChI=1/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2

> <INCHI_KEY>
VTFRDZFVCKUXNE-UHFFFAOYNA-N

> <FORMULA>
C7H8O2

> <MOLECULAR_WEIGHT>
124.139

> <EXACT_MASS>
124.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.410955434886901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hepta-4,6-diyne-1,3-diol

> <JCHEM_LOGP>
-0.387025231

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.961220234318539

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.37588952889012

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4240769545870675

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
35.2328

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hepta-4,6-diyne-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335182 (4,6-Heptadiyne-1,3-diol)
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PDB for NP0335182 (4,6-Heptadiyne-1,3-diol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.620  -2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    4    5    9                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0335182 (4,6-Heptadiyne-1,3-diol)
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SMILES for NP0335182 (4,6-Heptadiyne-1,3-diol)
OCCC(O)C#CC#C
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INCHI for NP0335182 (4,6-Heptadiyne-1,3-diol)
InChI=1/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2
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SynonymsNot Available
Chemical FormulaC7H8O2
Average Mass124.1390 Da
Monoisotopic Mass124.05243 Da
IUPAC Namehepta-4,6-diyne-1,3-diol
Traditional Namehepta-4,6-diyne-1,3-diol
CAS Registry NumberNot Available
SMILES
OCCC(O)C#CC#C
InChI Identifier
InChI=1/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2
InChI KeyVTFRDZFVCKUXNE-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP-0.39ChemAxon
pKa (Strongest Acidic)13.38ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.23 m³·mol⁻¹ChemAxon
Polarizability13.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available