3D structure for 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID (DB07714)

10708341
  -OEChem-10051721073D

39 40  0     0  0  0  0  0  0999 V2000
    0.9509   -1.8806    1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    2.6027   -0.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9006   -0.2640   -0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774   -0.5634   -1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658    0.0748    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.3905    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864    0.0564    0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    0.4672    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -0.1744   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474    1.5947    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -0.8444    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484   -0.8755    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547    0.2921   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    1.5761   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798   -0.1163    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    2.9510    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -2.0916    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7567    0.2485   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375   -2.1324   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446   -0.9636   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623   -0.3476   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -0.8978   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    0.8202   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    1.3299    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -0.3618    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572   -0.7255    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    1.0122    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    0.5808   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -1.1483   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7486    0.8686    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6863   -0.8822    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    3.3931   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    3.6203    0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713    2.9256    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -3.0175    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524    1.1464   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730   -3.0761   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538   -0.9954   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6082   -0.4029   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 39  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07714

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ICGRXHWXPCXIKM-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=C(CCCCCC(O)=O)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)

> <INCHI_KEY>
ICGRXHWXPCXIKM-UHFFFAOYSA-N

> <FORMULA>
C17H18O4

> <MOLECULAR_WEIGHT>
286.3224

> <EXACT_MASS>
286.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990276827127421

> <JCHEM_AVERAGE_POLARIZABILITY>
31.07189128496261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.1880204893333333

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9882304847933043

> <JCHEM_PKA_STRONGEST_BASIC>
-7.215225149646639

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
79.56779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID (DB07714)

Structure for 6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID (DB07714)