CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197364 (2540233)

Formula C₂₅H₁₈N₆O

MW 418.46

InChIKey LCIOUSQUIGEHLM-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 53

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 4.32

logP 5.96766

PSA 120.64

MR 122.328

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.76893

PM7_Total_Energy_ev -4724.06003

PM7_Electronic_Energy_ev -40978.63801

PM7_Dipole_Debye 6.25389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 418.85

PM7_COSMO_Volue_cubic_ang 508.4

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 3.152376262004432

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

SMILES C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3ccc(cc3C)c4ccccc4C#N)N

Canonical_SMILES N#Cc1ccc(cc1)Nc1nc(N)cc(n1)Oc1ccc(cc1C)c1ccccc1C#N

InChI 1/C25H18N6O/c1-16-12-18(21-5-3-2-4-19(21)15-27)8-11-22(16)32-24-13-23(28)30-25(31-24)29-20-9-6-17(14-26)7-10-20/h2-13H,1H3,(H3,28,29,30,31)/f/h29H,28H2

InChI_3D 1S/C25H18N6O/c1-16-12-18(21-5-3-2-4-19(21)15-27)8-11-22(16)32-24-13-23(28)30-25(31-24)29-20-9-6-17(14-26)7-10-20/h2-13H,1H3,(H3,28,29,30,31)

AuxInfo 1/1/N:25,3,4,5,8,6,7,9,10,11,12,13,14,1,2,19,15,17,16,20,18,21,22,23,24,26,27,30,31,28,29,32/E:(6,7)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s4;;d6;s7;d9;;;s1s6d7;s2d5;s9d13;d8s16s17;s13;s10d11;s12d19;d14;s14;;s19;t1;t2;s22d24;d23s24;s22;s20s24;s21s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s30;s30;s31;/rC:2.6139,5.513,0;3.4819,-5.7605,0;6.0816,-5.258,0;6.0845,-4.258,0;5.217,-5.7605,0;1.742,4.018,0;3.477,4.013,0;5.2139,-3.7554,0;3.4774,-2.7528,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6069,-2.2502,0;2.6099,-4.2553,0;;2.611,4.513,0;4.3464,-5.2579,0;3.4745,-3.7528,0;4.3405,-4.2528,0;1.7394,-3.7527,0;2.6052,2.5026,0;1.7334,-2.7476,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2264,-4.6322,0;2.6167,6.513,0;2.6173,-6.263,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-2.2476,0;6.5146,-5.508,0;6.5178,-4.0086,0;5.2177,-6.2605,0;1.3101,4.2699,0;3.9104,4.2624,0;5.2154,-3.2554,0;3.9108,-2.5034,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6083,-1.7502,0;2.6106,-4.7553,0;-.4327,-.2506,0;-.0249,-4.1999,0;.4777,-5.0645,0;-.2059,-4.8835,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;

Duplicates CHEMBL5197364

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197364.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197364.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197364.sdf

Formula	C₂₅H₁₈N₆O
MW	418.46
InChIKey	LCIOUSQUIGEHLM-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	53
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	4.32
logP	5.96766
PSA	120.64
MR	122.328
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.76893
PM7_Total_Energy_ev	-4724.06003
PM7_Electronic_Energy_ev	-40978.63801
PM7_Dipole_Debye	6.25389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	418.85
PM7_COSMO_Volue_cubic_ang	508.4
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	3.152376262004432
OPENEYE_Name	2-[4-[6-amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-methyl-phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3ccc(cc3C)c4ccccc4C#N)N
Canonical_SMILES	N#Cc1ccc(cc1)Nc1nc(N)cc(n1)Oc1ccc(cc1C)c1ccccc1C#N
InChI	1/C25H18N6O/c1-16-12-18(21-5-3-2-4-19(21)15-27)8-11-22(16)32-24-13-23(28)30-25(31-24)29-20-9-6-17(14-26)7-10-20/h2-13H,1H3,(H3,28,29,30,31)/f/h29H,28H2
InChI_3D	1S/C25H18N6O/c1-16-12-18(21-5-3-2-4-19(21)15-27)8-11-22(16)32-24-13-23(28)30-25(31-24)29-20-9-6-17(14-26)7-10-20/h2-13H,1H3,(H3,28,29,30,31)
AuxInfo	1/1/N:25,3,4,5,8,6,7,9,10,11,12,13,14,1,2,19,15,17,16,20,18,21,22,23,24,26,27,30,31,28,29,32/E:(6,7)(9,10)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s4;;d6;s7;d9;;;s1s6d7;s2d5;s9d13;d8s16s17;s13;s10d11;s12d19;d14;s14;;s19;t1;t2;s22d24;d23s24;s22;s20s24;s21s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s30;s30;s31;/rC:2.6139,5.513,0;3.4819,-5.7605,0;6.0816,-5.258,0;6.0845,-4.258,0;5.217,-5.7605,0;1.742,4.018,0;3.477,4.013,0;5.2139,-3.7554,0;3.4774,-2.7528,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6069,-2.2502,0;2.6099,-4.2553,0;;2.611,4.513,0;4.3464,-5.2579,0;3.4745,-3.7528,0;4.3405,-4.2528,0;1.7394,-3.7527,0;2.6052,2.5026,0;1.7334,-2.7476,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2264,-4.6322,0;2.6167,6.513,0;2.6173,-6.263,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-2.2476,0;6.5146,-5.508,0;6.5178,-4.0086,0;5.2177,-6.2605,0;1.3101,4.2699,0;3.9104,4.2624,0;5.2154,-3.2554,0;3.9108,-2.5034,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6083,-1.7502,0;2.6106,-4.7553,0;-.4327,-.2506,0;-.0249,-4.1999,0;.4777,-5.0645,0;-.2059,-4.8835,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;
Duplicates	CHEMBL5197364
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197364.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197364.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197364.sdf