3D structure for (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione (DB04520)

119404
  -OEChem-10051720363D

35 37  0     1  0  0  0  0  0999 V2000
   -1.6519    2.5266   -0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -2.7674   -0.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803   -0.8330    0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    0.5807    0.0840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -0.8258   -0.6791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -0.7633    0.6391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1378   -1.2399    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321    1.0780    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    0.0548    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660    0.4978   -0.1408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6458    1.3236   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -1.5654   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    1.1437   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    0.6163   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    1.2472    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -0.4932   -1.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    0.7582    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -0.9824   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763   -0.3566    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756   -0.6996    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -1.9785    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -1.6895   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4519    1.0997   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895    2.0902    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636   -0.0194    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039    0.3241    1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    0.3822    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -1.3111   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919    2.2321   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    1.0012   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484    2.1143    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.9841   -1.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    1.2544    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403   -1.8498   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -0.2803    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04520

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1

> <INCHI_KEY>
LSGOTAXPWMCUCK-RYUDHWBXSA-N

> <FORMULA>
C14H16N2O3

> <MOLECULAR_WEIGHT>
260.2884

> <EXACT_MASS>
260.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0032709489362055225

> <JCHEM_AVERAGE_POLARIZABILITY>
26.77161441378754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,8aS)-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.5523886290000003

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.36828125993004

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.489836669811092

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0429313376323375

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
68.88380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione (DB04520)

Structure for (3s,8ar)-3-(4-Hydroxybenzyl)Hexahydropyrrolo[1,2-a]Pyrazine-1,4-Dione (DB04520)