3D structure for 3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol (DB02395)

1667
  -OEChem-10051719543D

39 41  0     0  0  0  0  0  0999 V2000
   -1.8322    2.2667   -0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -3.0578    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    3.1365    1.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1849   -0.2650   -1.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    0.6750   -0.5086 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544   -1.1777    0.5032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -0.1273   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178    0.1673    0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    0.0986   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066    0.4466    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -0.9122    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.0047    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    1.0223    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    1.0612   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272    0.0312    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841   -1.2261   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -1.8446    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    2.4536    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247   -0.1212   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -2.4851    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295   -0.1374   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279    0.4563   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -1.1159   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459   -0.6058    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9081    0.9489    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.7213    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    0.9914    1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -1.9467   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    2.5780   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    2.9750   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.6934   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -1.0417   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -3.2008    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -2.4896    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -2.7650    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    0.7836    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206   -0.9864    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    3.0952    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    0.5096   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 21  1  0  0  0  0
  4 39  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02395

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(CCCO)=C(CO)C2=C1C(=O)C=C(N1CC1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3

> <INCHI_KEY>
JCCDRCRHGKFTQS-UHFFFAOYSA-N

> <FORMULA>
C15H18N2O4

> <MOLECULAR_WEIGHT>
290.3144

> <EXACT_MASS>
290.126657074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6249931723368703e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
30.882619201757056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-4,7-dihydro-1H-indole-4,7-dione

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.8312319530000002

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.979854114491786

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.588161659394139

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3784382468810925

> <JCHEM_POLAR_SURFACE_AREA>
82.53999999999999

> <JCHEM_REFRACTIVITY>
80.46069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e+00 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-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol (DB02395)

Structure for 3-Hydroxymethyl-5-Aziridinyl-1methyl-2-[1h-Indole-4,7-Dione]-Propanol (DB02395)