CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196804 (2539635)

Formula C₂₅H₁₈N₆O₂

MW 434.46

InChIKey UTOQIRLVVZPWHY-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 5.66786

PSA 129.87

MR 123.854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.97248

PM7_Total_Energy_ev -5018.7492

PM7_Electronic_Energy_ev -43234.89822

PM7_Dipole_Debye 11.16989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 436.09

PM7_COSMO_Volue_cubic_ang 515.23

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 3.1710218962322423

OPENEYE_Name 4-[4-[6-amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methoxy-phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(cc2OC)Oc3cc(nc(n3)Nc4ccc(cc4)C#N)N

Canonical_SMILES N#Cc1ccc(cc1)Nc1nc(N)cc(n1)Oc1ccc(c(c1)OC)c1ccc(cc1)C#N

InChI 1/C25H18N6O2/c1-32-22-12-20(10-11-21(22)18-6-2-16(14-26)3-7-18)33-24-13-23(28)30-25(31-24)29-19-8-4-17(15-27)5-9-19/h2-13H,1H3,(H3,28,29,30,31)/f/h29H,28H2

InChI_3D 1S/C25H18N6O2/c1-32-22-12-20(10-11-21(22)18-6-2-16(14-26)3-7-18)33-24-13-23(28)30-25(31-24)29-19-8-4-17(15-27)5-9-19/h2-13H,1H3,(H3,28,29,30,31)

AuxInfo 1/1/N:25,3,4,5,6,7,8,10,11,12,9,13,14,1,2,15,16,17,19,20,18,21,22,23,24,26,27,30,31,28,29,33,32/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;s4;;d5;s6;d9;;;s1s3d4;s2s5d6;s7d8;s9s17;s10d11;s12d13;s13d18;d14;s14;;;t1;t2;s22d24;d23s24;s22;s19s24;s20s23;s21s25;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s30;s30;s31;/rC:-5.1995,-5.7705,0;6.0696,-.5126,0;-4.3429,-4.2667,0;-3.4688,-5.7654,0;4.3389,-.5102,0;5.2108,.9899,0;-3.4746,-3.7603,0;-2.6005,-5.259,0;-.8639,-4.2514,0;3.4699,-.005,0;4.3417,1.495,0;-.0001,-3.7476,0;-.8699,-2.2463,0;;-4.3356,-5.2667,0;5.205,-.0101,0;-2.599,-4.2539,0;-1.7352,-3.7501,0;3.4668,1.0001,0;.0014,-2.7476,0;-1.7426,-2.745,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.6108,-1.2462,0;-6.0633,-6.2743,0;6.9341,-1.0151,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-2.2476,0;-2.6093,-2.2462,0;-4.7774,-4.0193,0;-3.4674,-6.2654,0;4.3382,-1.0102,0;5.6449,1.238,0;-3.4783,-3.2603,0;-2.1672,-5.5084,0;-.8625,-4.7514,0;3.0369,-.2551,0;4.3446,1.995,0;.4333,-3.997,0;-.8691,-1.7463,0;-.4327,-.2506,0;-3.1108,-1.2469,0;-2.1108,-1.2455,0;-2.6115,-.7462,0;-.8689,2.0026,0;-1.2998,1.2513,0;2.6037,2.0026,0;

Duplicates CHEMBL5196804

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196804.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196804.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196804.sdf

Formula	C₂₅H₁₈N₆O₂
MW	434.46
InChIKey	UTOQIRLVVZPWHY-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	5.66786
PSA	129.87
MR	123.854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.97248
PM7_Total_Energy_ev	-5018.7492
PM7_Electronic_Energy_ev	-43234.89822
PM7_Dipole_Debye	11.16989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	436.09
PM7_COSMO_Volue_cubic_ang	515.23
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	3.1710218962322423
OPENEYE_Name	4-[4-[6-amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-methoxy-phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2OC)Oc3cc(nc(n3)Nc4ccc(cc4)C#N)N
Canonical_SMILES	N#Cc1ccc(cc1)Nc1nc(N)cc(n1)Oc1ccc(c(c1)OC)c1ccc(cc1)C#N
InChI	1/C25H18N6O2/c1-32-22-12-20(10-11-21(22)18-6-2-16(14-26)3-7-18)33-24-13-23(28)30-25(31-24)29-19-8-4-17(15-27)5-9-19/h2-13H,1H3,(H3,28,29,30,31)/f/h29H,28H2
InChI_3D	1S/C25H18N6O2/c1-32-22-12-20(10-11-21(22)18-6-2-16(14-26)3-7-18)33-24-13-23(28)30-25(31-24)29-19-8-4-17(15-27)5-9-19/h2-13H,1H3,(H3,28,29,30,31)
AuxInfo	1/1/N:25,3,4,5,6,7,8,10,11,12,9,13,14,1,2,15,16,17,19,20,18,21,22,23,24,26,27,30,31,28,29,33,32/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;s4;;d5;s6;d9;;;s1s3d4;s2s5d6;s7d8;s9s17;s10d11;s12d13;s13d18;d14;s14;;;t1;t2;s22d24;d23s24;s22;s19s24;s20s23;s21s25;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s30;s30;s31;/rC:-5.1995,-5.7705,0;6.0696,-.5126,0;-4.3429,-4.2667,0;-3.4688,-5.7654,0;4.3389,-.5102,0;5.2108,.9899,0;-3.4746,-3.7603,0;-2.6005,-5.259,0;-.8639,-4.2514,0;3.4699,-.005,0;4.3417,1.495,0;-.0001,-3.7476,0;-.8699,-2.2463,0;;-4.3356,-5.2667,0;5.205,-.0101,0;-2.599,-4.2539,0;-1.7352,-3.7501,0;3.4668,1.0001,0;.0014,-2.7476,0;-1.7426,-2.745,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.6108,-1.2462,0;-6.0633,-6.2743,0;6.9341,-1.0151,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-2.2476,0;-2.6093,-2.2462,0;-4.7774,-4.0193,0;-3.4674,-6.2654,0;4.3382,-1.0102,0;5.6449,1.238,0;-3.4783,-3.2603,0;-2.1672,-5.5084,0;-.8625,-4.7514,0;3.0369,-.2551,0;4.3446,1.995,0;.4333,-3.997,0;-.8691,-1.7463,0;-.4327,-.2506,0;-3.1108,-1.2469,0;-2.1108,-1.2455,0;-2.6115,-.7462,0;-.8689,2.0026,0;-1.2998,1.2513,0;2.6037,2.0026,0;
Duplicates	CHEMBL5196804
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196804.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196804.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196804.sdf