3D structure for 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE (DB08750)

24894149
  -OEChem-10051721263D

49 52  0     0  0  0  0  0  0999 V2000
   -6.0894    0.2755   -1.6585 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    2.6510    1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    1.3020    0.1378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2463   -0.7831    1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    0.5009   -1.0816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6894    0.8063   -2.5521 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -2.6812   -1.4614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    0.0581    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    1.3247    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -0.7410   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    2.1387    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    0.1198   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -0.8105    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    0.3745   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -0.2406   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.6611    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663   -1.4393    1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.7963    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347   -0.2743   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423   -1.4772    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3756   -0.8905    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    1.0307   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -0.2595    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    0.2095   -0.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378   -1.0809    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356   -0.8464   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0085   -1.7249   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    1.9638    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    1.0317    2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -1.1834    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -1.5777   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    2.5611   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    2.9793    1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -0.4889   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    0.4784   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -1.1610    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0652   -1.9003    2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638    0.7229   -2.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    1.2222   -3.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954   -1.9618    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4474   -0.9153    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    1.8508   -1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.4516    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1509    0.4034   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575   -1.9009    1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787   -1.1097   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895   -2.2819    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754   -3.2599   -1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6066   -2.1791   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 27  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08750

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC=C(C=C1)C(=O)N1CCC2(CC1)NC1=CC=CC(F)=C1C(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)

> <INCHI_KEY>
SFPCNWQWKOUNRT-UHFFFAOYSA-N

> <FORMULA>
C20H22FN5O

> <MOLECULAR_WEIGHT>
367.42

> <EXACT_MASS>
367.180838556

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1830778766265841

> <JCHEM_AVERAGE_POLARIZABILITY>
38.98580034741465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(aminomethyl)benzoyl]-5'-fluoro-1'H-spiro[piperidine-4,2'-quinazolin]-4'-amine

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.7160935496666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.699117981687747

> <JCHEM_PKA_STRONGEST_BASIC>
9.164933793132374

> <JCHEM_POLAR_SURFACE_AREA>
96.74

> <JCHEM_REFRACTIVITY>
103.86749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-02 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 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE (DB08750)

Structure for 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE (DB08750)