Showing metabocard for cyclohexyl isocyanide (MMDBc0054415)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:11:23 UTC
Update Date2022-08-12 20:09:00 UTC
Metabolite IDMMDBc0054415
Metabolite Identification
Common Namecyclohexyl isocyanide
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb3c44ac68>


  Mrv0541 05041402172D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  5  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
    1.4289    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  3  0  0  0  0
  8  7  1  0  0  0  0
M  CHG  2   1  -1   8   1
M  END
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3D MOL for #<Metabolite:0x00007fdb3c44ac68>

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3D SDF for #<Metabolite:0x00007fdb3c44ac68>

  Mrv0541 05041402172D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  5  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
    1.4289    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  3  0  0  0  0
  8  7  1  0  0  0  0
M  CHG  2   1  -1   8   1
M  END
> <DATABASE_ID>
MMDBc0054415

> <DATABASE_NAME>
MIME

> <SMILES>
[C-]#[N+]C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2

> <INCHI_KEY>
XYZMOVWWVXBHDP-UHFFFAOYSA-N

> <FORMULA>
C7H11N

> <MOLECULAR_WEIGHT>
109.1689

> <EXACT_MASS>
109.089149357

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.025761518175516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isocyanocyclohexane

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
-0.1591384715426122

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.160283408405487

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
42.525800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexyl isocyanide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fdb3c44ac68>
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PDB for #<Metabolite:0x00007fdb3c44ac68>
HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C-1
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+1
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6    8                                                  
CONECT    8    1    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for #<Metabolite:0x00007fdb3c44ac68>
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SMILES for #<Metabolite:0x00007fdb3c44ac68>
[C-]#[N+]C1CCCCC1
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INCHI for #<Metabolite:0x00007fdb3c44ac68>
InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2
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Synonyms
ValueSource
CyclohexaneisonitrileChEBI
N-CyclohexylisocyanideChEBI
IsocyanocyclohexaneMeSH
Molecular FormulaC7H11N
Average Mass109.1689
Monoisotopic Mass109.089149357
IUPAC Nameisocyanocyclohexane
Traditional Namecyclohexyl isocyanide
CAS Registry NumberNot Available
SMILES
[C-]#[N+]C1CCCCC1
InChI Identifier
InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2
InChI KeyXYZMOVWWVXBHDP-UHFFFAOYSA-N