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Showing NP-Card for Calcium diglutamate (NP0338611)

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Record Information
Version2.0
Created at2024-09-11 16:22:58 UTC
Updated at2024-09-11 16:22:59 UTC
NP-MRD IDNP0338611
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium diglutamate
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338611 (Calcium diglutamate)


  Mrv0541 02241221442D          

 22 24  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
Download

3D MOL for NP0338611 (Calcium diglutamate)

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3D SDF for NP0338611 (Calcium diglutamate)

  Mrv0541 02241221442D          

 22 24  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C1=CN=C2N(NC(=C2C)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3O3/c1-3-22-16(21)12-9-17-14-10(2)13(18-19(14)15(12)20)11-7-5-4-6-8-11/h4-9,18H,3H2,1-2H3

> <INCHI_KEY>
DVXPSCPBKPUDFJ-UHFFFAOYSA-N

> <FORMULA>
C16H15N3O3

> <MOLECULAR_WEIGHT>
297.3086

> <EXACT_MASS>
297.111341361

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.775778358834234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-methyl-7-oxo-2-phenyl-1H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.731108371

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.074795151729769

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2553241502892547

> <JCHEM_POLAR_SURFACE_AREA>
71

> <JCHEM_REFRACTIVITY>
92.1576

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium diglutamate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338611 (Calcium diglutamate)
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PDB for NP0338611 (Calcium diglutamate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       4.787   1.540   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.122   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    2    6                                                  
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    7                                                            
CONECT   18    3   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

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3D PDB for NP0338611 (Calcium diglutamate)
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SMILES for NP0338611 (Calcium diglutamate)
CCOC(=O)C1=CN=C2N(NC(=C2C)C2=CC=CC=C2)C1=O
Download
INCHI for NP0338611 (Calcium diglutamate)
InChI=1S/C16H15N3O3/c1-3-22-16(21)12-9-17-14-10(2)13(18-19(14)15(12)20)11-7-5-4-6-8-11/h4-9,18H,3H2,1-2H3
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Synonyms
ValueSource
Calcium diglutamic acidGenerator
Chemical FormulaC16H15N3O3
Average Mass297.3086 Da
Monoisotopic Mass297.11134 Da
IUPAC Nameethyl 3-methyl-7-oxo-2-phenyl-1H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
Traditional Namecalcium diglutamate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C1=CN=C2N(NC(=C2C)C2=CC=CC=C2)C1=O
InChI Identifier
InChI=1S/C16H15N3O3/c1-3-22-16(21)12-9-17-14-10(2)13(18-19(14)15(12)20)11-7-5-4-6-8-11/h4-9,18H,3H2,1-2H3
InChI KeyDVXPSCPBKPUDFJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassPyrazoles  
Direct ParentPhenylpyrazoles  
Alternative Parents
Substituents
  • Phenylpyrazole
    • 

  • Pyrazolo[1,5-a]pyrimidine
    • 

  • Pyrimidine-5-carboxylic acid or derivatives
    • 

  • Pyrimidine-5-carboxylic acid
    • 

  • Pyrazolopyrimidine
    • 

  • Pyrimidone
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Pyrimidine
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous amide
    • 

  • Carboxylic acid ester
    • 

  • Lactam
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP1.74ALOGPS
logP1.73ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)6.07ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.16 m³·mol⁻¹ChemAxon
Polarizability31.78 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020320  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium diglutamate  
METLIN IDNot Available
PubChem Compound764175  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available