CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194488 (2537101)

Formula C₂₅H₂₀FN₅O

MW 425.47

InChIKey YCPKQVNYLIHPTF-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

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 4.98

logP 6.54348

PSA 96.85

MR 122.537

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.7188

PM7_Total_Energy_ev -5031.41504

PM7_Electronic_Energy_ev -43131.52341

PM7_Dipole_Debye 7.67295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 417.47

PM7_COSMO_Volue_cubic_ang 509.51

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 3.012646923076923

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

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

Canonical_SMILES N#Cc1ccc(cc1)Nc1nc(cc(n1)N)Oc1c(C)cc(cc1C)c1cccc(c1)F

InChI 1/C25H20FN5O/c1-15-10-19(18-4-3-5-20(26)12-18)11-16(2)24(15)32-23-13-22(28)30-25(31-23)29-21-8-6-17(14-27)7-9-21/h3-13H,1-2H3,(H3,28,29,30,31)/f/h29H,28H2

InChI_3D 1S/C25H20FN5O/c1-15-10-19(18-4-3-5-20(26)12-18)11-16(2)24(15)32-23-13-22(28)30-25(31-23)29-21-8-6-17(14-27)7-9-21/h3-13H,1-2H3,(H3,28,29,30,31)

AuxInfo 1/1/N:24,25,2,5,8,3,4,6,7,9,10,11,12,1,16,17,13,14,15,20,18,21,22,19,23,32,26,29,30,27,28,31/E:(1,2)(6,7)(8,9)(10,11)(15,16)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;;;s1s3d4;s5d11;d9s10s14;s9;d10;s6d7;d16s17;d8s11;d12;s12;;s16;s17;t1;s21d23;d22s23;s21;s18s23;s19s22;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s29;s29;s30;/rC:2.6139,5.513,0;6.0755,-4.2503,0;1.742,4.018,0;3.477,4.013,0;5.2073,-3.754,0;1.7391,3.0128,0;3.4741,3.0078,0;6.077,-5.2555,0;2.6099,-4.2553,0;3.4774,-2.7528,0;4.342,-5.258,0;;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;5.2102,-5.7644,0;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;5.2116,-6.7644,0;6.5078,-3.999,0;1.3101,4.2699,0;3.9104,4.2624,0;5.2066,-3.254,0;1.3047,2.7653,0;3.9071,2.7578,0;6.5111,-5.5036,0;2.6106,-4.7553,0;3.9108,-2.5034,0;3.9086,-5.5074,0;-.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 CHEMBL5194488

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194488.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194488.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194488.sdf

Formula	C₂₅H₂₀FN₅O
MW	425.47
InChIKey	YCPKQVNYLIHPTF-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
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	4.98
logP	6.54348
PSA	96.85
MR	122.537
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.7188
PM7_Total_Energy_ev	-5031.41504
PM7_Electronic_Energy_ev	-43131.52341
PM7_Dipole_Debye	7.67295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	417.47
PM7_COSMO_Volue_cubic_ang	509.51
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	3.012646923076923
OPENEYE_Name	4-[[4-amino-6-[4-(3-fluorophenyl)-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3c(cc(cc3C)c4cccc(c4)F)C)N
Canonical_SMILES	N#Cc1ccc(cc1)Nc1nc(cc(n1)N)Oc1c(C)cc(cc1C)c1cccc(c1)F
InChI	1/C25H20FN5O/c1-15-10-19(18-4-3-5-20(26)12-18)11-16(2)24(15)32-23-13-22(28)30-25(31-23)29-21-8-6-17(14-27)7-9-21/h3-13H,1-2H3,(H3,28,29,30,31)/f/h29H,28H2
InChI_3D	1S/C25H20FN5O/c1-15-10-19(18-4-3-5-20(26)12-18)11-16(2)24(15)32-23-13-22(28)30-25(31-23)29-21-8-6-17(14-27)7-9-21/h3-13H,1-2H3,(H3,28,29,30,31)
AuxInfo	1/1/N:24,25,2,5,8,3,4,6,7,9,10,11,12,1,16,17,13,14,15,20,18,21,22,19,23,32,26,29,30,27,28,31/E:(1,2)(6,7)(8,9)(10,11)(15,16)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;s2;;;;;s1s3d4;s5d11;d9s10s14;s9;d10;s6d7;d16s17;d8s11;d12;s12;;s16;s17;t1;s21d23;d22s23;s21;s18s23;s19s22;s20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s24;s25;s25;s25;s29;s29;s30;/rC:2.6139,5.513,0;6.0755,-4.2503,0;1.742,4.018,0;3.477,4.013,0;5.2073,-3.754,0;1.7391,3.0128,0;3.4741,3.0078,0;6.077,-5.2555,0;2.6099,-4.2553,0;3.4774,-2.7528,0;4.342,-5.258,0;;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;5.2102,-5.7644,0;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;5.2116,-6.7644,0;6.5078,-3.999,0;1.3101,4.2699,0;3.9104,4.2624,0;5.2066,-3.254,0;1.3047,2.7653,0;3.9071,2.7578,0;6.5111,-5.5036,0;2.6106,-4.7553,0;3.9108,-2.5034,0;3.9086,-5.5074,0;-.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	CHEMBL5194488
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194488.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194488.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194488.sdf