CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195539 (2538268)

Formula C₂₆H₂₀N₆O

MW 432.48

InChIKey LBUBOVDIVJKNAL-KTWYIXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 6.27606

PSA 120.64

MR 127.294

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.75918

PM7_Total_Energy_ev -4874.21477

PM7_Electronic_Energy_ev -43343.34982

PM7_Dipole_Debye 11.24627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.118

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 434.12

PM7_COSMO_Volue_cubic_ang 524.21

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 9.118

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 3.1466193993106844

OPENEYE_Name 4-[4-[6-amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2cc(c(c(c2)C)Oc3cc(nc(n3)Nc4ccc(cc4)C#N)N)C

Canonical_SMILES N#Cc1ccc(cc1)Nc1nc(N)cc(n1)Oc1c(C)cc(cc1C)c1ccc(cc1)C#N

InChI 1/C26H20N6O/c1-16-11-21(20-7-3-18(14-27)4-8-20)12-17(2)25(16)33-24-13-23(29)31-26(32-24)30-22-9-5-19(15-28)6-10-22/h3-13H,1-2H3,(H3,29,30,31,32)/f/h30H,29H2

InChI_3D 1S/C26H20N6O/c1-16-11-21(20-7-3-18(14-27)4-8-20)12-17(2)25(16)33-24-13-23(29)31-26(32-24)30-22-9-5-19(15-28)6-10-22/h3-13H,1-2H3,(H3,29,30,31,32)

AuxInfo 1/1/N:25,26,3,4,5,6,7,8,9,10,11,12,13,1,2,18,19,14,15,16,17,20,22,23,21,24,27,28,31,32,29,30,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;s4;d5;s6;;;;s1s3d4;s2s5d6;s7d8;d11s12s16;s11;d12;s9d10;d18s19;d13;s13;;s18;s19;t1;t2;s22d24;d23s24;s22;s20s24;s21s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s31;s31;s32;/rC:6.9476,-5.758,0;2.6139,5.513,0;5.217,-5.7605,0;6.0845,-4.258,0;1.742,4.018,0;3.477,4.013,0;4.3464,-5.2579,0;5.2139,-3.7554,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6099,-4.2553,0;3.4774,-2.7528,0;;6.0816,-5.258,0;2.611,4.513,0;4.3405,-4.2528,0;3.4745,-3.7528,0;1.7394,-3.7527,0;2.6069,-2.2502,0;2.6052,2.5026,0;1.7334,-2.7476,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8748,-4.2553,0;2.6098,-1.2502,0;7.8136,-6.258,0;2.6167,6.513,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-2.2476,0;5.2177,-6.2605,0;6.5178,-4.0086,0;1.3101,4.2699,0;3.9104,4.2624,0;3.9142,-5.5092,0;5.2154,-3.2554,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6106,-4.7553,0;3.9108,-2.5034,0;-.4327,-.2506,0;.6235,-3.823,0;.4425,-4.5066,0;1.1261,-4.6876,0;2.1098,-1.2487,0;2.6113,-.7502,0;3.1098,-1.2517,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;

Duplicates CHEMBL5195539

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195539.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195539.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195539.sdf

Formula	C₂₆H₂₀N₆O
MW	432.48
InChIKey	LBUBOVDIVJKNAL-KTWYIXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	6.27606
PSA	120.64
MR	127.294
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.75918
PM7_Total_Energy_ev	-4874.21477
PM7_Electronic_Energy_ev	-43343.34982
PM7_Dipole_Debye	11.24627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.118
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	434.12
PM7_COSMO_Volue_cubic_ang	524.21
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	9.118
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	3.1466193993106844
OPENEYE_Name	4-[4-[6-amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2cc(c(c(c2)C)Oc3cc(nc(n3)Nc4ccc(cc4)C#N)N)C
Canonical_SMILES	N#Cc1ccc(cc1)Nc1nc(N)cc(n1)Oc1c(C)cc(cc1C)c1ccc(cc1)C#N
InChI	1/C26H20N6O/c1-16-11-21(20-7-3-18(14-27)4-8-20)12-17(2)25(16)33-24-13-23(29)31-26(32-24)30-22-9-5-19(15-28)6-10-22/h3-13H,1-2H3,(H3,29,30,31,32)/f/h30H,29H2
InChI_3D	1S/C26H20N6O/c1-16-11-21(20-7-3-18(14-27)4-8-20)12-17(2)25(16)33-24-13-23(29)31-26(32-24)30-22-9-5-19(15-28)6-10-22/h3-13H,1-2H3,(H3,29,30,31,32)
AuxInfo	1/1/N:25,26,3,4,5,6,7,8,9,10,11,12,13,1,2,18,19,14,15,16,17,20,22,23,21,24,27,28,31,32,29,30,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d3;s4;d5;s6;;;;s1s3d4;s2s5d6;s7d8;d11s12s16;s11;d12;s9d10;d18s19;d13;s13;;s18;s19;t1;t2;s22d24;d23s24;s22;s20s24;s21s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s25;s26;s26;s26;s31;s31;s32;/rC:6.9476,-5.758,0;2.6139,5.513,0;5.217,-5.7605,0;6.0845,-4.258,0;1.742,4.018,0;3.477,4.013,0;4.3464,-5.2579,0;5.2139,-3.7554,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6099,-4.2553,0;3.4774,-2.7528,0;;6.0816,-5.258,0;2.611,4.513,0;4.3405,-4.2528,0;3.4745,-3.7528,0;1.7394,-3.7527,0;2.6069,-2.2502,0;2.6052,2.5026,0;1.7334,-2.7476,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8748,-4.2553,0;2.6098,-1.2502,0;7.8136,-6.258,0;2.6167,6.513,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-2.2476,0;5.2177,-6.2605,0;6.5178,-4.0086,0;1.3101,4.2699,0;3.9104,4.2624,0;3.9142,-5.5092,0;5.2154,-3.2554,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6106,-4.7553,0;3.9108,-2.5034,0;-.4327,-.2506,0;.6235,-3.823,0;.4425,-4.5066,0;1.1261,-4.6876,0;2.1098,-1.2487,0;2.6113,-.7502,0;3.1098,-1.2517,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;
Duplicates	CHEMBL5195539
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195539.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195539.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195539.sdf