3D structure for 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE (DB07513)

11616886
  -OEChem-10051721043D

39 41  0     0  0  0  0  0  0999 V2000
    6.7828    0.1842    2.3672 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -2.2626    0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -0.3535   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058   -3.1926    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8825    2.2797    0.7293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    0.1255   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    0.2213   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -1.1173    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513    1.5434   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    1.2154   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -0.2014   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -1.2957    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146   -0.8845   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    1.0522   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    0.8122   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -2.2025    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    0.4357   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5341    3.5563    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645    0.4810    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    0.0439   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143    0.1302    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -0.3069   -1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605   -0.2640   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    2.1370   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227    1.3541   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    2.2157   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -2.2770    0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000   -0.8490   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    1.9504   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    1.5694    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    1.2431   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908    2.4615    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574    0.7862    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.0040   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    4.0843    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5114    3.4116   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174    4.1960   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604   -0.6144   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6117   -0.5403   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07513

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC1=CC(=O)OC2=C1C=CC(OCC1=CC=CC(Cl)=C1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3

> <INCHI_KEY>
JMGUSOLCNQVZCT-UHFFFAOYSA-N

> <FORMULA>
C18H16ClNO3

> <MOLECULAR_WEIGHT>
329.778

> <EXACT_MASS>
329.08187109

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9849980365950863

> <JCHEM_AVERAGE_POLARIZABILITY>
34.670941163510584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(3-chlorophenyl)methoxy]-4-[(methylamino)methyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.298528188666667

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.817287263055324

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
89.918

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE (DB07513)

Structure for 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE (DB07513)