CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196632 (2539446)

Formula C₂₆H₂₃N₅O

MW 421.5

InChIKey YXHYGTQIQMGZGS-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 6.71278

PSA 96.85

MR 127.545

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.71169

PM7_Total_Energy_ev -4729.337

PM7_Electronic_Energy_ev -43024.42797

PM7_Dipole_Debye 6.77511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 426.21

PM7_COSMO_Volue_cubic_ang 522.59

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 2.9919791076923077

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

SMILES C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3c(cc(cc3C)c4ccccc4C)C)N

Canonical_SMILES N#Cc1ccc(cc1)Nc1nc(cc(n1)N)Oc1c(C)cc(cc1C)c1ccccc1C

InChI 1/C26H23N5O/c1-16-6-4-5-7-22(16)20-12-17(2)25(18(3)13-20)32-24-14-23(28)30-26(31-24)29-21-10-8-19(15-27)9-11-21/h4-14H,1-3H3,(H3,28,29,30,31)/f/h29H,28H2

InChI_3D 1S/C26H23N5O/c1-16-6-4-5-7-22(16)20-12-17(2)25(18(3)13-20)32-24-14-23(28)30-26(31-24)29-21-10-8-19(15-27)9-11-21/h4-14H,1-3H3,(H3,28,29,30,31)

AuxInfo 1/1/N:24,25,26,3,2,7,6,4,5,8,9,10,11,12,1,16,17,18,13,15,19,14,21,22,20,23,27,30,31,28,29,32/E:(2,3)(8,9)(10,11)(12,13)(17,18)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;;;;s1s4d5;d6;d10s11s14;d7s14;s10;d11;s8d9;d17s18;d12;s12;;s16;s17;s18;t1;s21d23;d22s23;s21;s19s23;s20s22;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;6.5026,-5.7581,0;7.3716,-5.2631,0;1.742,4.018,0;3.477,4.013,0;5.6366,-5.258,0;7.3745,-4.2579,0;1.7391,3.0128,0;3.4741,3.0078,0;3.2594,-3.8803,0;4.1269,-2.3778,0;;2.611,4.513,0;5.6395,-4.2528,0;4.124,-3.3778,0;6.5085,-3.7477,0;2.3889,-3.3777,0;3.2564,-1.8752,0;2.6052,2.5026,0;2.3829,-2.3726,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;6.5115,-2.7477,0;.8759,-4.2572,0;3.2593,-.8752,0;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;6.5011,-6.2581,0;7.8035,-5.515,0;1.3101,4.2699,0;3.9104,4.2624,0;5.2032,-5.5073,0;7.809,-4.0105,0;1.3047,2.7653,0;3.9071,2.7578,0;3.2601,-4.3803,0;4.5603,-2.1284,0;-.4327,-.2506,0;7.0115,-2.7491,0;6.0115,-2.7462,0;6.513,-2.2477,0;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;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;

Duplicates CHEMBL5196632

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196632.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196632.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196632.sdf

Formula	C₂₆H₂₃N₅O
MW	421.5
InChIKey	YXHYGTQIQMGZGS-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	6.71278
PSA	96.85
MR	127.545
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.71169
PM7_Total_Energy_ev	-4729.337
PM7_Electronic_Energy_ev	-43024.42797
PM7_Dipole_Debye	6.77511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	426.21
PM7_COSMO_Volue_cubic_ang	522.59
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	2.9919791076923077
OPENEYE_Name	4-[[4-amino-6-[2,6-dimethyl-4-(o-tolyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3c(cc(cc3C)c4ccccc4C)C)N
Canonical_SMILES	N#Cc1ccc(cc1)Nc1nc(cc(n1)N)Oc1c(C)cc(cc1C)c1ccccc1C
InChI	1/C26H23N5O/c1-16-6-4-5-7-22(16)20-12-17(2)25(18(3)13-20)32-24-14-23(28)30-26(31-24)29-21-10-8-19(15-27)9-11-21/h4-14H,1-3H3,(H3,28,29,30,31)/f/h29H,28H2
InChI_3D	1S/C26H23N5O/c1-16-6-4-5-7-22(16)20-12-17(2)25(18(3)13-20)32-24-14-23(28)30-26(31-24)29-21-10-8-19(15-27)9-11-21/h4-14H,1-3H3,(H3,28,29,30,31)
AuxInfo	1/1/N:24,25,26,3,2,7,6,4,5,8,9,10,11,12,1,16,17,18,13,15,19,14,21,22,20,23,27,30,31,28,29,32/E:(2,3)(8,9)(10,11)(12,13)(17,18)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;;;;s1s4d5;d6;d10s11s14;d7s14;s10;d11;s8d9;d17s18;d12;s12;;s16;s17;s18;t1;s21d23;d22s23;s21;s19s23;s20s22;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;6.5026,-5.7581,0;7.3716,-5.2631,0;1.742,4.018,0;3.477,4.013,0;5.6366,-5.258,0;7.3745,-4.2579,0;1.7391,3.0128,0;3.4741,3.0078,0;3.2594,-3.8803,0;4.1269,-2.3778,0;;2.611,4.513,0;5.6395,-4.2528,0;4.124,-3.3778,0;6.5085,-3.7477,0;2.3889,-3.3777,0;3.2564,-1.8752,0;2.6052,2.5026,0;2.3829,-2.3726,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;6.5115,-2.7477,0;.8759,-4.2572,0;3.2593,-.8752,0;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;6.5011,-6.2581,0;7.8035,-5.515,0;1.3101,4.2699,0;3.9104,4.2624,0;5.2032,-5.5073,0;7.809,-4.0105,0;1.3047,2.7653,0;3.9071,2.7578,0;3.2601,-4.3803,0;4.5603,-2.1284,0;-.4327,-.2506,0;7.0115,-2.7491,0;6.0115,-2.7462,0;6.513,-2.2477,0;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;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;
Duplicates	CHEMBL5196632
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196632.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196632.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196632.sdf