CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197260 (2540121)

Formula C₂₆H₂₃N₅O₂

MW 437.5

InChIKey UAOBOAVWQJVCLW-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 6.41298

PSA 106.08

MR 129.071

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.63179

PM7_Total_Energy_ev -5024.1498

PM7_Electronic_Energy_ev -45270.88595

PM7_Dipole_Debye 5.74073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.873

PM7_COSMO_Area_square_ang 436.67

PM7_COSMO_Volue_cubic_ang 537.35

PM7_Electron_Affinity_ev 0.873

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 2.93425

OPENEYE_Name 4-[[4-amino-6-[4-(4-methoxyphenyl)-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3c(cc(cc3C)c4ccc(cc4)OC)C)N

Canonical_SMILES COc1ccc(cc1)c1cc(C)c(c(c1)C)Oc1cc(N)nc(n1)Nc1ccc(cc1)C#N

InChI 1/C26H23N5O2/c1-16-12-20(19-6-10-22(32-3)11-7-19)13-17(2)25(16)33-24-14-23(28)30-26(31-24)29-21-8-4-18(15-27)5-9-21/h4-14H,1-3H3,(H3,28,29,30,31)/f/h29H,28H2

InChI_3D 1S/C26H23N5O2/c1-16-12-20(19-6-10-22(32-3)11-7-19)13-17(2)25(16)33-24-14-23(28)30-26(31-24)29-21-8-4-18(15-27)5-9-21/h4-14H,1-3H3,(H3,28,29,30,31)

AuxInfo 1/1/N:24,25,26,2,3,4,5,6,7,8,9,10,11,12,1,16,17,13,14,15,18,19,21,22,20,23,27,30,31,28,29,33,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;;;s1s2d3;s4d5;d10s11s14;s10;d11;s6d7;s8d9;d16s17;d12;s12;;s16;s17;;t1;s21d23;d22s23;s21;s18s23;s20s22;s19s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s30;s31;/rC:2.6139,5.513,0;1.742,4.018,0;3.477,4.013,0;4.9871,-4.8778,0;5.8546,-3.3753,0;1.7391,3.0128,0;3.4741,3.0078,0;5.8577,-5.3804,0;6.7252,-3.8779,0;3.2594,-3.8803,0;4.1269,-2.3778,0;;2.611,4.513,0;4.99,-3.8778,0;4.124,-3.3778,0;2.3889,-3.3777,0;3.2564,-1.8752,0;2.6052,2.5026,0;6.7311,-4.883,0;2.3829,-2.3726,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8759,-4.2572,0;3.2593,-.8752,0;7.5971,-6.383,0;2.6167,6.513,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-1.4976,0;7.5971,-5.383,0;1.3101,4.2699,0;3.9104,4.2624,0;4.5537,-5.1272,0;5.8539,-2.8753,0;1.3047,2.7653,0;3.9071,2.7578,0;5.8562,-5.8804,0;7.1574,-3.6266,0;3.2601,-4.3803,0;4.5603,-2.1284,0;-.4327,-.2506,0;1.1272,-4.6895,0;.6246,-3.8249,0;.4436,-4.5085,0;2.7593,-.8737,0;3.2608,-.3752,0;3.7593,-.8767,0;7.0971,-6.383,0;8.0971,-6.383,0;7.5971,-6.883,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;

Duplicates CHEMBL5197260

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197260.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197260.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197260.sdf

Formula	C₂₆H₂₃N₅O₂
MW	437.5
InChIKey	UAOBOAVWQJVCLW-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	6.41298
PSA	106.08
MR	129.071
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.63179
PM7_Total_Energy_ev	-5024.1498
PM7_Electronic_Energy_ev	-45270.88595
PM7_Dipole_Debye	5.74073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.873
PM7_COSMO_Area_square_ang	436.67
PM7_COSMO_Volue_cubic_ang	537.35
PM7_Electron_Affinity_ev	0.873
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	2.93425
OPENEYE_Name	4-[[4-amino-6-[4-(4-methoxyphenyl)-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3c(cc(cc3C)c4ccc(cc4)OC)C)N
Canonical_SMILES	COc1ccc(cc1)c1cc(C)c(c(c1)C)Oc1cc(N)nc(n1)Nc1ccc(cc1)C#N
InChI	1/C26H23N5O2/c1-16-12-20(19-6-10-22(32-3)11-7-19)13-17(2)25(16)33-24-14-23(28)30-26(31-24)29-21-8-4-18(15-27)5-9-21/h4-14H,1-3H3,(H3,28,29,30,31)/f/h29H,28H2
InChI_3D	1S/C26H23N5O2/c1-16-12-20(19-6-10-22(32-3)11-7-19)13-17(2)25(16)33-24-14-23(28)30-26(31-24)29-21-8-4-18(15-27)5-9-21/h4-14H,1-3H3,(H3,28,29,30,31)
AuxInfo	1/1/N:24,25,26,2,3,4,5,6,7,8,9,10,11,12,1,16,17,13,14,15,18,19,21,22,20,23,27,30,31,28,29,33,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;;;;s1s2d3;s4d5;d10s11s14;s10;d11;s6d7;s8d9;d16s17;d12;s12;;s16;s17;;t1;s21d23;d22s23;s21;s18s23;s20s22;s19s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s30;s31;/rC:2.6139,5.513,0;1.742,4.018,0;3.477,4.013,0;4.9871,-4.8778,0;5.8546,-3.3753,0;1.7391,3.0128,0;3.4741,3.0078,0;5.8577,-5.3804,0;6.7252,-3.8779,0;3.2594,-3.8803,0;4.1269,-2.3778,0;;2.611,4.513,0;4.99,-3.8778,0;4.124,-3.3778,0;2.3889,-3.3777,0;3.2564,-1.8752,0;2.6052,2.5026,0;6.7311,-4.883,0;2.3829,-2.3726,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8759,-4.2572,0;3.2593,-.8752,0;7.5971,-6.383,0;2.6167,6.513,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,-1.4976,0;7.5971,-5.383,0;1.3101,4.2699,0;3.9104,4.2624,0;4.5537,-5.1272,0;5.8539,-2.8753,0;1.3047,2.7653,0;3.9071,2.7578,0;5.8562,-5.8804,0;7.1574,-3.6266,0;3.2601,-4.3803,0;4.5603,-2.1284,0;-.4327,-.2506,0;1.1272,-4.6895,0;.6246,-3.8249,0;.4436,-4.5085,0;2.7593,-.8737,0;3.2608,-.3752,0;3.7593,-.8767,0;7.0971,-6.383,0;8.0971,-6.383,0;7.5971,-6.883,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;
Duplicates	CHEMBL5197260
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197260.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197260.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197260.sdf