CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192203 (2534572)

Formula C₂₆H₂₃N₅O₂

MW 437.5

InChIKey BADDXJXWOASCKE-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 49.70508

PM7_Total_Energy_ev -5024.17317

PM7_Electronic_Energy_ev -45675.91202

PM7_Dipole_Debye 7.52739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 429.58

PM7_COSMO_Volue_cubic_ang 536.27

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 3.057864915807992

OPENEYE_Name 4-[[4-amino-6-[4-(3-methoxyphenyl)-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3c(cc(cc3C)c4cccc(c4)OC)C)N

Canonical_SMILES COc1cccc(c1)c1cc(C)c(c(c1)C)Oc1cc(N)nc(n1)Nc1ccc(cc1)C#N

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

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

AuxInfo 1/1/N:24,25,26,2,5,8,3,4,6,7,9,10,11,12,1,16,17,13,14,15,18,19,21,22,20,23,27,30,31,28,29,33,32/E:(1,2)(7,8)(9,10)(11,12)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;;;s1s3d4;s5d11;d9s10s14;s9;d10;s6d7;d8s11;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;6.725,-3.8753,0;1.742,4.018,0;3.477,4.013,0;5.8568,-3.379,0;1.7391,3.0128,0;3.4741,3.0078,0;6.7265,-4.8805,0;3.2594,-3.8803,0;4.1269,-2.3778,0;4.9915,-4.883,0;;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;5.8597,-5.3894,0;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;6.7279,-6.8882,0;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;5.8612,-6.3894,0;7.1573,-3.624,0;1.3101,4.2699,0;3.9104,4.2624,0;5.8561,-2.879,0;1.3047,2.7653,0;3.9071,2.7578,0;7.1606,-5.1286,0;3.2601,-4.3803,0;4.5603,-2.1284,0;4.5581,-5.1324,0;-.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;6.9773,-6.4548,0;6.4785,-7.3216,0;7.1613,-7.1376,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;

Duplicates CHEMBL5192203

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192203.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192203.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192203.sdf

Formula	C₂₆H₂₃N₅O₂
MW	437.5
InChIKey	BADDXJXWOASCKE-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	49.70508
PM7_Total_Energy_ev	-5024.17317
PM7_Electronic_Energy_ev	-45675.91202
PM7_Dipole_Debye	7.52739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	429.58
PM7_COSMO_Volue_cubic_ang	536.27
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	3.057864915807992
OPENEYE_Name	4-[[4-amino-6-[4-(3-methoxyphenyl)-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3c(cc(cc3C)c4cccc(c4)OC)C)N
Canonical_SMILES	COc1cccc(c1)c1cc(C)c(c(c1)C)Oc1cc(N)nc(n1)Nc1ccc(cc1)C#N
InChI	1/C26H23N5O2/c1-16-11-20(19-5-4-6-22(13-19)32-3)12-17(2)25(16)33-24-14-23(28)30-26(31-24)29-21-9-7-18(15-27)8-10-21/h4-14H,1-3H3,(H3,28,29,30,31)/f/h29H,28H2
InChI_3D	1S/C26H23N5O2/c1-16-11-20(19-5-4-6-22(13-19)32-3)12-17(2)25(16)33-24-14-23(28)30-26(31-24)29-21-9-7-18(15-27)8-10-21/h4-14H,1-3H3,(H3,28,29,30,31)
AuxInfo	1/1/N:24,25,26,2,5,8,3,4,6,7,9,10,11,12,1,16,17,13,14,15,18,19,21,22,20,23,27,30,31,28,29,33,32/E:(1,2)(7,8)(9,10)(11,12)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;;;s1s3d4;s5d11;d9s10s14;s9;d10;s6d7;d8s11;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;6.725,-3.8753,0;1.742,4.018,0;3.477,4.013,0;5.8568,-3.379,0;1.7391,3.0128,0;3.4741,3.0078,0;6.7265,-4.8805,0;3.2594,-3.8803,0;4.1269,-2.3778,0;4.9915,-4.883,0;;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;5.8597,-5.3894,0;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;6.7279,-6.8882,0;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;5.8612,-6.3894,0;7.1573,-3.624,0;1.3101,4.2699,0;3.9104,4.2624,0;5.8561,-2.879,0;1.3047,2.7653,0;3.9071,2.7578,0;7.1606,-5.1286,0;3.2601,-4.3803,0;4.5603,-2.1284,0;4.5581,-5.1324,0;-.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;6.9773,-6.4548,0;6.4785,-7.3216,0;7.1613,-7.1376,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;
Duplicates	CHEMBL5192203
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192203.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192203.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192203.sdf