CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193224 (2535701)

Formula C₁₉H₁₉F₃N₄O₂

MW 392.38

InChIKey NUIFAKZQWNPAII-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.1257

PSA 61.82

MR 102.025

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.62848

PM7_Total_Energy_ev -5322.99933

PM7_Electronic_Energy_ev -38304.3735

PM7_Dipole_Debye 4.10539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 391.03

PM7_COSMO_Volue_cubic_ang 439.21

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 3.44233586856315

OPENEYE_Name 1,3-diethyl-7-methyl-8-[(~{E})-2-[3-(trifluoromethyl)phenyl]vinyl]purine-2,6-dione

SMILES c1cc(cc(c1)C(F)(F)F)C=Cc2nc3c(n2C)c(=O)n(c(=O)n3CC)CC

Canonical_SMILES CCn1c(=O)n(CC)c(=O)c2c1nc(n2C)/C=C/c1cccc(c1)C(F)(F)F

InChI 1/C19H19F3N4O2/c1-4-25-16-15(17(27)26(5-2)18(25)28)24(3)14(23-16)10-9-12-7-6-8-13(11-12)19(20,21)22/h6-11H,4-5H2,1-3H3

InChI_3D 1S/C19H19F3N4O2/c1-4-25-16-15(17(27)26(5-2)18(25)28)24(3)14(23-16)10-9-12-7-6-8-13(11-12)19(20,21)22/h6-11H,4-5H2,1-3H3/b10-9+

AuxInfo 1/0/N:14,15,16,17,18,1,2,3,12,13,4,5,6,9,7,8,10,11,19,26,27,28,20,21,22,23,24,25/E:(20,21,22)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;s7;;s5;s9w12;;;;s14;s15;s6;s8d9;s7s9s16;s8s11s17;s10s11s18;d10;d11;s19;s19;s19;s1;s2;s3;s4;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:6.419,.7244,0;5.419,.72,0;6.9229,-.1453,0;5.4217,-1.0151,0;4.9177,-.1453,0;6.4268,-1.0195,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.9177,-.1454,0;3.4178,-1.0114,0;-.0011,-4.0116,0;-1.238,.8571,0;2.1349,.7541,0;-.0006,-3.0116,0;-1.7355,-.0104,0;6.9281,-1.8848,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;7.7934,-1.3835,0;6.0628,-2.3861,0;7.4294,-2.7501,0;6.6677,1.1582,0;5.1683,1.1527,0;7.4229,-.1431,0;5.171,-1.4478,0;3.6677,.2876,0;3.6678,-1.4444,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;

Duplicates CHEMBL5193224

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193224.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193224.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193224.sdf

Formula	C₁₉H₁₉F₃N₄O₂
MW	392.38
InChIKey	NUIFAKZQWNPAII-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.1257
PSA	61.82
MR	102.025
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.62848
PM7_Total_Energy_ev	-5322.99933
PM7_Electronic_Energy_ev	-38304.3735
PM7_Dipole_Debye	4.10539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	391.03
PM7_COSMO_Volue_cubic_ang	439.21
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	3.44233586856315
OPENEYE_Name	1,3-diethyl-7-methyl-8-[(~{E})-2-[3-(trifluoromethyl)phenyl]vinyl]purine-2,6-dione
SMILES	c1cc(cc(c1)C(F)(F)F)C=Cc2nc3c(n2C)c(=O)n(c(=O)n3CC)CC
Canonical_SMILES	CCn1c(=O)n(CC)c(=O)c2c1nc(n2C)/C=C/c1cccc(c1)C(F)(F)F
InChI	1/C19H19F3N4O2/c1-4-25-16-15(17(27)26(5-2)18(25)28)24(3)14(23-16)10-9-12-7-6-8-13(11-12)19(20,21)22/h6-11H,4-5H2,1-3H3
InChI_3D	1S/C19H19F3N4O2/c1-4-25-16-15(17(27)26(5-2)18(25)28)24(3)14(23-16)10-9-12-7-6-8-13(11-12)19(20,21)22/h6-11H,4-5H2,1-3H3/b10-9+
AuxInfo	1/0/N:14,15,16,17,18,1,2,3,12,13,4,5,6,9,7,8,10,11,19,26,27,28,20,21,22,23,24,25/E:(20,21,22)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;;s7;;s5;s9w12;;;;s14;s15;s6;s8d9;s7s9s16;s8s11s17;s10s11s18;d10;d11;s19;s19;s19;s1;s2;s3;s4;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:6.419,.7244,0;5.419,.72,0;6.9229,-.1453,0;5.4217,-1.0151,0;4.9177,-.1453,0;6.4268,-1.0195,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.9177,-.1454,0;3.4178,-1.0114,0;-.0011,-4.0116,0;-1.238,.8571,0;2.1349,.7541,0;-.0006,-3.0116,0;-1.7355,-.0104,0;6.9281,-1.8848,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;7.7934,-1.3835,0;6.0628,-2.3861,0;7.4294,-2.7501,0;6.6677,1.1582,0;5.1683,1.1527,0;7.4229,-.1431,0;5.171,-1.4478,0;3.6677,.2876,0;3.6678,-1.4444,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;
Duplicates	CHEMBL5193224
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193224.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193224.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193224.sdf