CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192150 (2534515)

Formula C₂₅H₂₀ClN₅O

MW 441.92

InChIKey KYZKFUWJNFLWCU-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 1

XLogP3 0

XLogP 5.46

logP 7.05778

PSA 96.85

MR 127.589

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.7007

PM7_Total_Energy_ev -4832.79157

PM7_Electronic_Energy_ev -42985.32819

PM7_Dipole_Debye 6.32448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 424.91

PM7_COSMO_Volue_cubic_ang 528.2

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 3.0686914081733137

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

SMILES C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3c(cc(cc3C)c4ccccc4Cl)C)N

Canonical_SMILES N#Cc1ccc(cc1)Nc1nc(cc(n1)N)Oc1c(C)cc(cc1C)c1ccccc1Cl

InChI 1/C25H20ClN5O/c1-15-11-18(20-5-3-4-6-21(20)26)12-16(2)24(15)32-23-13-22(28)30-25(31-23)29-19-9-7-17(14-27)8-10-19/h3-13H,1-2H3,(H3,28,29,30,31)/f/h29H,28H2

InChI_3D 1S/C25H20ClN5O/c1-15-11-18(20-5-3-4-6-21(20)26)12-16(2)24(15)32-23-13-22(28)30-25(31-23)29-19-9-7-17(14-27)8-10-19/h3-13H,1-2H3,(H3,28,29,30,31)

AuxInfo 1/1/N:24,25,2,3,6,9,4,5,7,8,10,11,12,1,16,17,13,15,18,14,20,21,22,19,23,32,26,29,30,27,28,31/E:(1,2)(7,8)(9,10)(11,12)(15,16)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;;s1s4d5;d6;d10s11s14;s10;d11;s7d8;d16s17;d9s14;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;6.0756,-4.2476,0;6.0815,-5.2476,0;1.742,4.018,0;3.477,4.013,0;5.2095,-3.7476,0;1.7391,3.0128,0;3.4741,3.0078,0;5.2124,-5.7528,0;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;4.3375,-5.2579,0;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;3.473,-5.7605,0;6.5079,-3.9963,0;6.5156,-5.4957,0;1.3101,4.2699,0;3.9104,4.2624,0;5.2088,-3.2476,0;1.3047,2.7653,0;3.9071,2.7578,0;5.2154,-6.2528,0;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 CHEMBL5192150

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192150.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192150.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192150.sdf

Formula	C₂₅H₂₀ClN₅O
MW	441.92
InChIKey	KYZKFUWJNFLWCU-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	1
XLogP3	0
XLogP	5.46
logP	7.05778
PSA	96.85
MR	127.589
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.7007
PM7_Total_Energy_ev	-4832.79157
PM7_Electronic_Energy_ev	-42985.32819
PM7_Dipole_Debye	6.32448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	424.91
PM7_COSMO_Volue_cubic_ang	528.2
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	3.0686914081733137
OPENEYE_Name	4-[[4-amino-6-[4-(2-chlorophenyl)-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3c(cc(cc3C)c4ccccc4Cl)C)N
Canonical_SMILES	N#Cc1ccc(cc1)Nc1nc(cc(n1)N)Oc1c(C)cc(cc1C)c1ccccc1Cl
InChI	1/C25H20ClN5O/c1-15-11-18(20-5-3-4-6-21(20)26)12-16(2)24(15)32-23-13-22(28)30-25(31-23)29-19-9-7-17(14-27)8-10-19/h3-13H,1-2H3,(H3,28,29,30,31)/f/h29H,28H2
InChI_3D	1S/C25H20ClN5O/c1-15-11-18(20-5-3-4-6-21(20)26)12-16(2)24(15)32-23-13-22(28)30-25(31-23)29-19-9-7-17(14-27)8-10-19/h3-13H,1-2H3,(H3,28,29,30,31)
AuxInfo	1/1/N:24,25,2,3,6,9,4,5,7,8,10,11,12,1,16,17,13,15,18,14,20,21,22,19,23,32,26,29,30,27,28,31/E:(1,2)(7,8)(9,10)(11,12)(15,16)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;;;;s1s4d5;d6;d10s11s14;s10;d11;s7d8;d16s17;d9s14;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;6.0756,-4.2476,0;6.0815,-5.2476,0;1.742,4.018,0;3.477,4.013,0;5.2095,-3.7476,0;1.7391,3.0128,0;3.4741,3.0078,0;5.2124,-5.7528,0;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;4.3375,-5.2579,0;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;3.473,-5.7605,0;6.5079,-3.9963,0;6.5156,-5.4957,0;1.3101,4.2699,0;3.9104,4.2624,0;5.2088,-3.2476,0;1.3047,2.7653,0;3.9071,2.7578,0;5.2154,-6.2528,0;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	CHEMBL5192150
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192150.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192150.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192150.sdf