3D structure for 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE (DB08662)

54693872
  -OEChem-10051721253D

40 42  0     1  0  0  0  0  0999 V2000
    5.2599    3.0937    0.3694 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549   -0.6655    1.5787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    0.5397   -1.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029   -1.9484    2.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -1.3711    0.1139 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1141   -2.3021   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.7610    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -0.2757    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -3.3782   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -3.0009   -1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    0.0894   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -1.1800    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    0.6141   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    0.2169    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635    0.2360   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.2184    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    1.2213    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    1.2404   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    1.4987   -1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    1.7331    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157    0.6711    0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286    1.9619   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199    1.5481    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -2.0197    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095   -1.7412   -2.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -2.3032   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -3.6796   -2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -2.9404   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   -4.0600   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -3.9755   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -3.5982   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -0.1726    2.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -0.1008   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    1.5944    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    1.6306   -1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    1.8403   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501    0.3462    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028    1.4888   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    2.6441   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9269    1.9092    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 38  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08662

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C(C)C)(C1=CC=C(Br)C=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1

> <INCHI_KEY>
KGDWLSFLMSFPSU-INIZCTEOSA-N

> <FORMULA>
C19H17BrO3

> <MOLECULAR_WEIGHT>
373.24

> <EXACT_MASS>
372.036107057

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9833600478018429

> <JCHEM_AVERAGE_POLARIZABILITY>
35.502216829120535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.791095326333333

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.228439514668412

> <JCHEM_PKA_STRONGEST_BASIC>
-7.072880556285746

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
93.81500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-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 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE (DB08662)

Structure for 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE (DB08662)