Hmdb loader
Survey

Showing metabocard for Methaqualone (HMDB0240285)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2018-06-07 00:54:46 UTC
Update Date2022-03-07 03:18:15 UTC
HMDB IDHMDB0240285
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethaqualone
DescriptionMethaqualone, also known as optimil or ortonal, belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Methaqualone is a drug which is used for the treatment of insomnia, and as a sedative and muscle relaxant. Methaqualone exists as a solid and is considered to be practically insoluble (in water) and relatively neutral.
Structure
Data?1563892743
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240285 (Methaqualone)


  Mrv1652306071803312D          

 19 21  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
Download

3D MOL for HMDB0240285 (Methaqualone)

HMDB0240285
     RDKit          3D
Methaqualone
 33 35  0  0  0  0  0  0  0  0999 V2000
   -1.4166    0.3063    2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    0.2113    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176    0.3404    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    0.2399   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    0.0183   -1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -0.1059   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -0.0098   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474   -0.1362   -0.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -1.3676   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -2.5413    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.4545   -0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -0.4285   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -0.5600   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833    0.5191   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    1.7874   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    1.9094   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    0.8311   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.9416   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    2.0730   -0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    1.3309    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    0.1753    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -0.3949    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    0.5134    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3922    0.3391   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -0.0561   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -0.2810   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -2.7677   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -2.4177    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135   -3.4160    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -1.5488   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690    0.3993   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    2.6505   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    2.8994   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  7  2  1  0
 18  8  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
M  END
Download

3D SDF for HMDB0240285 (Methaqualone)


  Mrv1652306071803312D          

 19 21  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240285

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC=C1N1C(C)=NC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3

> <INCHI_KEY>
JEYCTXHKTXCGPB-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O

> <MOLECULAR_WEIGHT>
250.2952

> <EXACT_MASS>
250.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.313085572850895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-(2-methylphenyl)-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.1684964050000004

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2210770832257203

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
77.1054

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sonal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0240285 (Methaqualone)

HMDB0240285
     RDKit          3D
Methaqualone
 33 35  0  0  0  0  0  0  0  0999 V2000
   -1.4166    0.3063    2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    0.2113    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176    0.3404    0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    0.2399   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    0.0183   -1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -0.1059   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -0.0098   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474   -0.1362   -0.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820   -1.3676   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -2.5413    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245   -1.4545   -0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -0.4285   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -0.5600   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833    0.5191   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    1.7874   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750    1.9094   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    0.8311   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.9416   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    2.0730   -0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    1.3309    2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    0.1753    3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -0.3949    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    0.5134    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3922    0.3391   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224   -0.0561   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -0.2810   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -2.7677   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -2.4177    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135   -3.4160    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507   -1.5488   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690    0.3993   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    2.6505   -0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    2.8994   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  7  2  1  0
 18  8  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
M  END
Download

PDB for HMDB0240285 (Methaqualone)

HEADER    PROTEIN                                 07-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-18         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17    8   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END
Download

3D PDB for HMDB0240285 (Methaqualone)

COMPND    HMDB0240285
HETATM    1  C1  UNL     1      -1.417   0.306   2.214  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.226   0.211   0.974  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.618   0.340   0.994  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.309   0.240  -0.208  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.652   0.018  -1.402  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.273  -0.106  -1.395  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.564  -0.010  -0.213  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.147  -0.136  -0.197  1.00  0.00           N  
HETATM    9  C8  UNL     1       0.382  -1.368  -0.047  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.515  -2.541   0.095  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.724  -1.454  -0.036  1.00  0.00           N  
HETATM   12  C10 UNL     1       2.558  -0.428  -0.160  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.934  -0.560  -0.143  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.783   0.519  -0.274  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.259   1.787  -0.429  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.875   1.909  -0.444  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.029   0.831  -0.314  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.660   0.942  -0.328  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.149   2.073  -0.466  1.00  0.00           O  
HETATM   20  H1  UNL     1      -0.969   1.331   2.343  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.064   0.175   3.122  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.560  -0.395   2.218  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.123   0.513   1.931  1.00  0.00           H  
HETATM   24  H5  UNL     1      -5.392   0.339  -0.202  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.222  -0.056  -2.331  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.727  -0.281  -2.320  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.063  -2.768  -0.842  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.230  -2.418   0.934  1.00  0.00           H  
HETATM   29  H10 UNL     1       0.113  -3.416   0.339  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.351  -1.549  -0.023  1.00  0.00           H  
HETATM   31  H12 UNL     1       5.869   0.399  -0.259  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.912   2.651  -0.533  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.472   2.899  -0.565  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    7
CONECT    3    4   23
CONECT    4    5    5   24
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8
CONECT    8    9   18
CONECT    9   10   11   11
CONECT   10   27   28   29
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14   30
CONECT   14   15   15   31
CONECT   15   16   32
CONECT   16   17   17   33
CONECT   17   18
CONECT   18   19   19
END
Download

SMILES for HMDB0240285 (Methaqualone)

CC1=CC=CC=C1N1C(C)=NC2=CC=CC=C2C1=O
Download

INCHI for HMDB0240285 (Methaqualone)

InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
MetacualonaChEBI
MethaqualonumChEBI
Methaqualone hydrochlorideMeSH
MetolquizoloneMeSH
Hydrochloride, methaqualoneMeSH
OptimilMeSH
OrtonalMeSH
QuaaludeMeSH
Wallace brand OF methaqualone hydrochlorideMeSH, HMDB
Chemical FormulaC16H14N2O
Average Molecular Weight250.2952
Monoisotopic Molecular Weight250.11061308
IUPAC Name2-methyl-3-(2-methylphenyl)-3,4-dihydroquinazolin-4-one
Traditional Namesonal
CAS Registry NumberNot Available
SMILES
CC1=CC=CC=C1N1C(C)=NC2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3
InChI KeyJEYCTXHKTXCGPB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolines
Alternative Parents
Substituents
  • Quinazoline
  • Pyrimidone
  • Toluene
  • Monocyclic benzene moiety
  • Pyrimidine
  • Benzenoid
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+CBM155.030932474
Predicted Molecular Properties
PropertyValueSource
logP2.54ALOGPS
logP3.17ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity77.11 m³·mol⁻¹ChemAxon
Polarizability27.31 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+156.28131661259
DarkChem[M-H]-156.0131661259
DeepCCS[M+H]+150.4430932474
DeepCCS[M-H]-148.06430932474
DeepCCS[M-2H]-181.07930932474
DeepCCS[M+Na]+156.51530932474
AllCCS[M+H]+156.532859911
AllCCS[M+H-H2O]+152.632859911
AllCCS[M+NH4]+160.132859911
AllCCS[M+Na]+161.132859911
AllCCS[M-H]-162.732859911
AllCCS[M+Na-2H]-162.032859911
AllCCS[M+HCOO]-161.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethaqualoneCC1=CC=CC=C1N1C(C)=NC2=CC=CC=C2C1=O3176.8Standard polar33892256
MethaqualoneCC1=CC=CC=C1N1C(C)=NC2=CC=CC=C2C1=O2193.8Standard non polar33892256
MethaqualoneCC1=CC=CC=C1N1C(C)=NC2=CC=CC=C2C1=O2146.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methaqualone EI-B (Non-derivatized)splash10-0f79-8490000000-13cbb7614902871f6c7d2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methaqualone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methaqualone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Methaqualone 35V, Positive-QTOFsplash10-0udi-0390000000-5ee4c5323c6904a0053a2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methaqualone 10V, Positive-QTOFsplash10-0udi-0090000000-84dd028e73e20d205e122016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methaqualone 20V, Positive-QTOFsplash10-0udi-0190000000-e241cb48258c400259752016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methaqualone 40V, Positive-QTOFsplash10-0l93-9640000000-8d5fe1eb473f263cec6a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methaqualone 10V, Negative-QTOFsplash10-0002-0090000000-9445b2b2fa1802832c242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methaqualone 20V, Negative-QTOFsplash10-0002-0090000000-0d4d1a068e0723c4eee32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methaqualone 40V, Negative-QTOFsplash10-014l-5920000000-e974f5d2735b2bfd8e112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methaqualone 10V, Negative-QTOFsplash10-0002-0090000000-0e52326c2723b691f84f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methaqualone 20V, Negative-QTOFsplash10-0002-0090000000-0e52326c2723b691f84f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methaqualone 40V, Negative-QTOFsplash10-014l-2920000000-01c4f3f6d682f36b0fa12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methaqualone 10V, Positive-QTOFsplash10-0udi-0090000000-cbbd39c1951c838278262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methaqualone 20V, Positive-QTOFsplash10-0udi-0090000000-cda4f7921117abef56b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methaqualone 40V, Positive-QTOFsplash10-014i-5910000000-1775ab3ba65963d352392021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04833
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6055
KEGG Compound IDC07560
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethaqualone
METLIN IDNot Available
PubChem Compound6292
PDB IDNot Available
ChEBI ID6821
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available