CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191003 (2533272)

Formula C₂₅H₂₁N₅O

MW 407.47

InChIKey XNMLXOCEESPQEN-HUCVSMBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

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 0

XLogP3 0

XLogP 4.85

logP 6.40438

PSA 96.85

MR 122.579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.05527

PM7_Total_Energy_ev -4579.21792

PM7_Electronic_Energy_ev -40546.60045

PM7_Dipole_Debye 6.52363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -0.866

PM7_COSMO_Area_square_ang 409.04

PM7_COSMO_Volue_cubic_ang 502.19

PM7_Electron_Affinity_ev 0.866

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 2.9900295619539805

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

SMILES C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3c(cc(cc3C)c4ccccc4)C)N

Canonical_SMILES N#Cc1ccc(cc1)Nc1nc(cc(n1)N)Oc1c(C)cc(cc1C)c1ccccc1

InChI 1/C25H21N5O/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)31-23-14-22(27)29-25(30-23)28-21-10-8-18(15-26)9-11-21/h3-14H,1-2H3,(H3,27,28,29,30)/f/h28H,27H2

InChI_3D 1S/C25H21N5O/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)31-23-14-22(27)29-25(30-23)28-21-10-8-18(15-26)9-11-21/h3-14H,1-2H3,(H3,27,28,29,30)

AuxInfo 1/1/N:24,25,2,3,4,7,8,5,6,9,10,11,12,13,1,17,18,14,15,16,19,21,22,20,23,26,29,30,27,28,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;;s1s5d6;d7s8;d11s12s15;s11;d12;s9d10;d17s18;d13;s13;;s17;s18;t1;s21d23;d22s23;s21;s19s23;s20s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s29;s29;s30;/rC:2.6139,5.513,0;6.0816,-5.258,0;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;;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;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;6.5146,-5.508,0;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 CHEMBL5191003

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191003.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191003.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191003.sdf

Formula	C₂₅H₂₁N₅O
MW	407.47
InChIKey	XNMLXOCEESPQEN-HUCVSMBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
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	0
XLogP3	0
XLogP	4.85
logP	6.40438
PSA	96.85
MR	122.579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.05527
PM7_Total_Energy_ev	-4579.21792
PM7_Electronic_Energy_ev	-40546.60045
PM7_Dipole_Debye	6.52363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-0.866
PM7_COSMO_Area_square_ang	409.04
PM7_COSMO_Volue_cubic_ang	502.19
PM7_Electron_Affinity_ev	0.866
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	2.9900295619539805
OPENEYE_Name	4-[[4-amino-6-(2,6-dimethyl-4-phenyl-phenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3c(cc(cc3C)c4ccccc4)C)N
Canonical_SMILES	N#Cc1ccc(cc1)Nc1nc(cc(n1)N)Oc1c(C)cc(cc1C)c1ccccc1
InChI	1/C25H21N5O/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)31-23-14-22(27)29-25(30-23)28-21-10-8-18(15-26)9-11-21/h3-14H,1-2H3,(H3,27,28,29,30)/f/h28H,27H2
InChI_3D	1S/C25H21N5O/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)31-23-14-22(27)29-25(30-23)28-21-10-8-18(15-26)9-11-21/h3-14H,1-2H3,(H3,27,28,29,30)
AuxInfo	1/1/N:24,25,2,3,4,7,8,5,6,9,10,11,12,13,1,17,18,14,15,16,19,21,22,20,23,26,29,30,27,28,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;;s1s5d6;d7s8;d11s12s15;s11;d12;s9d10;d17s18;d13;s13;;s17;s18;t1;s21d23;d22s23;s21;s19s23;s20s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s29;s29;s30;/rC:2.6139,5.513,0;6.0816,-5.258,0;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;;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;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;6.5146,-5.508,0;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	CHEMBL5191003
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191003.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191003.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191003.sdf