CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199364 (2542326)

Formula C₂₄H₁₉N₅O

MW 393.45

InChIKey KBPIMCXKQFCRMT-AEPMWGQWNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

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 4.55

logP 6.09598

PSA 96.85

MR 117.613

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.89955

PM7_Total_Energy_ev -4429.10337

PM7_Electronic_Energy_ev -37710.88796

PM7_Dipole_Debye 6.20148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 399.81

PM7_COSMO_Volue_cubic_ang 481.55

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 3.013388680290533

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

SMILES C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3ccc(cc3C)c4ccccc4)N

Canonical_SMILES N#Cc1ccc(cc1)Nc1nc(cc(n1)N)Oc1ccc(cc1C)c1ccccc1

InChI 1/C24H19N5O/c1-16-13-19(18-5-3-2-4-6-18)9-12-21(16)30-23-14-22(26)28-24(29-23)27-20-10-7-17(15-25)8-11-20/h2-14H,1H3,(H3,26,27,28,29)/f/h27H,26H2

InChI_3D 1S/C24H19N5O/c1-16-13-19(18-5-3-2-4-6-18)9-12-21(16)30-23-14-22(26)28-24(29-23)27-20-10-7-17(15-25)8-11-20/h2-14H,1H3,(H3,26,27,28,29)

AuxInfo 1/1/N:24,2,3,4,7,8,5,6,9,10,11,12,13,14,1,18,15,16,17,19,20,21,22,23,25,28,29,26,27,30/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;d5;s6;d9;;;s1s5d6;d7s8;s9d13s16;s13;s10d11;s12d18;d14;s14;;s18;t1;s21d23;d22s23;s21;s19s23;s20s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s28;s28;s29;/rC:2.6139,5.513,0;6.0816,-5.258,0;6.0845,-4.258,0;5.217,-5.7605,0;1.742,4.018,0;3.477,4.013,0;5.2139,-3.7554,0;4.3464,-5.2579,0;3.4774,-2.7528,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6069,-2.2502,0;2.6099,-4.2553,0;;2.611,4.513,0;4.3405,-4.2528,0;3.4745,-3.7528,0;1.7394,-3.7527,0;2.6052,2.5026,0;1.7334,-2.7476,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2264,-4.6322,0;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;6.5178,-4.0086,0;5.2177,-6.2605,0;1.3101,4.2699,0;3.9104,4.2624,0;5.2154,-3.2554,0;3.9142,-5.5092,0;3.9108,-2.5034,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6083,-1.7502,0;2.6106,-4.7553,0;-.4327,-.2506,0;-.0249,-4.1999,0;.4777,-5.0645,0;-.2059,-4.8835,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;

Duplicates CHEMBL5199364

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199364.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199364.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199364.sdf

Formula	C₂₄H₁₉N₅O
MW	393.45
InChIKey	KBPIMCXKQFCRMT-AEPMWGQWNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
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	4.55
logP	6.09598
PSA	96.85
MR	117.613
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.89955
PM7_Total_Energy_ev	-4429.10337
PM7_Electronic_Energy_ev	-37710.88796
PM7_Dipole_Debye	6.20148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	399.81
PM7_COSMO_Volue_cubic_ang	481.55
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	3.013388680290533
OPENEYE_Name	4-[[4-amino-6-(2-methyl-4-phenyl-phenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc(cc(n2)Oc3ccc(cc3C)c4ccccc4)N
Canonical_SMILES	N#Cc1ccc(cc1)Nc1nc(cc(n1)N)Oc1ccc(cc1C)c1ccccc1
InChI	1/C24H19N5O/c1-16-13-19(18-5-3-2-4-6-18)9-12-21(16)30-23-14-22(26)28-24(29-23)27-20-10-7-17(15-25)8-11-20/h2-14H,1H3,(H3,26,27,28,29)/f/h27H,26H2
InChI_3D	1S/C24H19N5O/c1-16-13-19(18-5-3-2-4-6-18)9-12-21(16)30-23-14-22(26)28-24(29-23)27-20-10-7-17(15-25)8-11-20/h2-14H,1H3,(H3,26,27,28,29)
AuxInfo	1/1/N:24,2,3,4,7,8,5,6,9,10,11,12,13,14,1,18,15,16,17,19,20,21,22,23,25,28,29,26,27,30/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;d5;s6;d9;;;s1s5d6;d7s8;s9d13s16;s13;s10d11;s12d18;d14;s14;;s18;t1;s21d23;d22s23;s21;s19s23;s20s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s28;s28;s29;/rC:2.6139,5.513,0;6.0816,-5.258,0;6.0845,-4.258,0;5.217,-5.7605,0;1.742,4.018,0;3.477,4.013,0;5.2139,-3.7554,0;4.3464,-5.2579,0;3.4774,-2.7528,0;1.7391,3.0128,0;3.4741,3.0078,0;2.6069,-2.2502,0;2.6099,-4.2553,0;;2.611,4.513,0;4.3405,-4.2528,0;3.4745,-3.7528,0;1.7394,-3.7527,0;2.6052,2.5026,0;1.7334,-2.7476,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2264,-4.6322,0;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;6.5178,-4.0086,0;5.2177,-6.2605,0;1.3101,4.2699,0;3.9104,4.2624,0;5.2154,-3.2554,0;3.9142,-5.5092,0;3.9108,-2.5034,0;1.3047,2.7653,0;3.9071,2.7578,0;2.6083,-1.7502,0;2.6106,-4.7553,0;-.4327,-.2506,0;-.0249,-4.1999,0;.4777,-5.0645,0;-.2059,-4.8835,0;-.8689,2.0026,0;-1.2998,1.2513,0;3.0346,1.2513,0;
Duplicates	CHEMBL5199364
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199364.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199364.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199364.sdf