CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197253 (2540114)

Formula C₂₄H₂₂N₈O

MW 438.49

InChIKey SNKCPHWBRAKKNP-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.7213

PSA 95.83

MR 132.461

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.38522

PM7_Total_Energy_ev -5026.87

PM7_Electronic_Energy_ev -44637.09865

PM7_Dipole_Debye 6.59283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 434.22

PM7_COSMO_Volue_cubic_ang 508.61

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 3.032192066171506

OPENEYE_Name 1-[4-[2-(1~{H}-benzimidazol-2-yl)-3-pyridyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-yl-ethanone

SMILES c1ccc2c(c1)nc([nH]2)c3c(cccn3)N4CCN(CC4)C(=O)Cn5cnc6c5nccc6

Canonical_SMILES O=C(N1CCN(CC1)c1cccnc1c1nc2c([nH]1)cccc2)Cn1cnc2c1nccc2

InChI 1/C24H22N8O/c33-21(15-32-16-27-19-7-3-10-26-24(19)32)31-13-11-30(12-14-31)20-8-4-9-25-22(20)23-28-17-5-1-2-6-18(17)29-23/h1-10,16H,11-15H2,(H,28,29)/f/h28H

InChI_3D 1S/C24H22N8O/c33-21(15-32-16-27-19-7-3-10-26-24(19)32)31-13-11-30(12-14-31)20-8-4-9-25-22(20)23-28-17-5-1-2-6-18(17)29-23/h1-10,16H,11-15H2,(H,28,29)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,20,21,22,23,24,11,12,14,13,15,19,16,18,17,25,26,27,28,29,31,32,30,33/E:(1,2)(5,6)(11,12)(13,14)(17,18)(28,29)/F:2,1,3,4,7,5,6,8,9,10,20,21,22,23,24,11,14,12,13,15,19,16,18,17,25,26,27,29,28,31,32,30,33/E:(11,12)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;d4;s4;s3;;d5;s6;d7s12;s8;d15;d13;s16;;;;s20;s21;s19;d9s16;d10s17;d11s13;s12d18;s14s18;s11s17s24;s15s20s21;s19s22s23;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:;0,1.0058,0;2.5703,-9.1051,0;6.2909,.4934,0;.868,-.4979,0;3.529,-8.8013,0;.868,1.5137,0;5.7859,-.3697,0;5.7909,1.3654,0;1.8238,-8.4309,0;4.3988,-6.329,0;1.736,-.0013,0;3.7338,-7.8167,0;1.736,1.0058,0;4.7859,-.3697,0;4.2858,.5023,0;2.9864,-7.1417,0;3.2858,.5022,0;2.3998,-4.4887,0;2.9087,-1.8798,0;4.4098,-2.7494,0;2.4049,-2.7495,0;3.906,-3.6191,0;2.8986,-5.3555,0;4.7858,1.3742,0;2.0361,-7.453,0;4.6066,-7.3143,0;2.6938,-.3126,0;2.6938,1.3168,0;3.3973,-6.2222,0;3.9087,-1.884,0;2.9011,-3.6234,0;1.3998,-4.4873,0;-.4327,-.2506,0;-.4337,1.2545,0;2.4642,-9.5937,0;6.7909,.4913,0;.8677,-.9979,0;3.9001,-9.1364,0;.868,2.0137,0;6.0347,-.8034,0;6.0434,1.797,0;1.3479,-8.5841,0;4.734,-5.9579,0;2.9972,-1.3877,0;2.4393,-1.7077,0;4.7927,-3.071,0;4.7927,-2.4278,0;2.023,-2.4268,0;2.0202,-3.0689,0;3.8204,-4.1117,0;4.376,-3.7899,0;2.4652,-5.6049,0;3.332,-5.1061,0;2.8483,1.7923,0;

Duplicates CHEMBL5197253

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197253.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197253.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197253.sdf

Formula	C₂₄H₂₂N₈O
MW	438.49
InChIKey	SNKCPHWBRAKKNP-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.7213
PSA	95.83
MR	132.461
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.38522
PM7_Total_Energy_ev	-5026.87
PM7_Electronic_Energy_ev	-44637.09865
PM7_Dipole_Debye	6.59283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	434.22
PM7_COSMO_Volue_cubic_ang	508.61
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	3.032192066171506
OPENEYE_Name	1-[4-[2-(1~{H}-benzimidazol-2-yl)-3-pyridyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-yl-ethanone
SMILES	c1ccc2c(c1)nc([nH]2)c3c(cccn3)N4CCN(CC4)C(=O)Cn5cnc6c5nccc6
Canonical_SMILES	O=C(N1CCN(CC1)c1cccnc1c1nc2c([nH]1)cccc2)Cn1cnc2c1nccc2
InChI	1/C24H22N8O/c33-21(15-32-16-27-19-7-3-10-26-24(19)32)31-13-11-30(12-14-31)20-8-4-9-25-22(20)23-28-17-5-1-2-6-18(17)29-23/h1-10,16H,11-15H2,(H,28,29)/f/h28H
InChI_3D	1S/C24H22N8O/c33-21(15-32-16-27-19-7-3-10-26-24(19)32)31-13-11-30(12-14-31)20-8-4-9-25-22(20)23-28-17-5-1-2-6-18(17)29-23/h1-10,16H,11-15H2,(H,28,29)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,20,21,22,23,24,11,12,14,13,15,19,16,18,17,25,26,27,28,29,31,32,30,33/E:(1,2)(5,6)(11,12)(13,14)(17,18)(28,29)/F:2,1,3,4,7,5,6,8,9,10,20,21,22,23,24,11,14,12,13,15,19,16,18,17,25,26,27,29,28,31,32,30,33/E:(11,12)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s2;d4;s4;s3;;d5;s6;d7s12;s8;d15;d13;s16;;;;s20;s21;s19;d9s16;d10s17;d11s13;s12d18;s14s18;s11s17s24;s15s20s21;s19s22s23;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:;0,1.0058,0;2.5703,-9.1051,0;6.2909,.4934,0;.868,-.4979,0;3.529,-8.8013,0;.868,1.5137,0;5.7859,-.3697,0;5.7909,1.3654,0;1.8238,-8.4309,0;4.3988,-6.329,0;1.736,-.0013,0;3.7338,-7.8167,0;1.736,1.0058,0;4.7859,-.3697,0;4.2858,.5023,0;2.9864,-7.1417,0;3.2858,.5022,0;2.3998,-4.4887,0;2.9087,-1.8798,0;4.4098,-2.7494,0;2.4049,-2.7495,0;3.906,-3.6191,0;2.8986,-5.3555,0;4.7858,1.3742,0;2.0361,-7.453,0;4.6066,-7.3143,0;2.6938,-.3126,0;2.6938,1.3168,0;3.3973,-6.2222,0;3.9087,-1.884,0;2.9011,-3.6234,0;1.3998,-4.4873,0;-.4327,-.2506,0;-.4337,1.2545,0;2.4642,-9.5937,0;6.7909,.4913,0;.8677,-.9979,0;3.9001,-9.1364,0;.868,2.0137,0;6.0347,-.8034,0;6.0434,1.797,0;1.3479,-8.5841,0;4.734,-5.9579,0;2.9972,-1.3877,0;2.4393,-1.7077,0;4.7927,-3.071,0;4.7927,-2.4278,0;2.023,-2.4268,0;2.0202,-3.0689,0;3.8204,-4.1117,0;4.376,-3.7899,0;2.4652,-5.6049,0;3.332,-5.1061,0;2.8483,1.7923,0;
Duplicates	CHEMBL5197253
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197253.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197253.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197253.sdf