CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186927_p0 (2528809)

Formula C₂₄H₂₆N₈

MW 426.52

InChIKey AGKIXQDIFPZKAK-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 4.1161

PSA 82.1

MR 135.441

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.10561

PM7_Total_Energy_ev -4786.23722

PM7_Electronic_Energy_ev -43365.08592

PM7_Dipole_Debye 1.82361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.589

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 443.79

PM7_COSMO_Volue_cubic_ang 520.54

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 7.589

PM7_Energy_Gap_ev 6.244

PM7_Global_Hardness_ev 3.122

PM7_Global_Softness_ev 0.3203074951953876

PM7_Chemical_Potential_ev -4.467

PM7_Electronigativity_ev 4.467

PM7_Back_Donation_Energy_ev -0.7805

PM7_Electrophilicity_ev 3.195722133247918

OPENEYE_Name 5-methyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}4-quinoxalin-6-yl-pyrimidine-2,4-diamine

SMILES c1cc(cc2c1nccn2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)nccn2)C

InChI 1/C24H26N8/c1-17-16-27-24(29-18-3-6-20(7-4-18)32-13-11-31(2)12-14-32)30-23(17)28-19-5-8-21-22(15-19)26-10-9-25-21/h3-10,15-16H,11-14H2,1-2H3,(H2,27,28,29,30)/f/h28-29H

InChI_3D 1S/C24H26N8/c1-17-16-27-24(29-18-3-6-20(7-4-18)32-13-11-31(2)12-14-32)30-23(17)28-19-5-8-21-22(15-19)26-10-9-25-21/h3-10,15-16H,11-14H2,1-2H3,(H2,27,28,29,30)

AuxInfo 1/1/N:23,24,5,6,4,2,3,1,8,9,21,22,19,20,7,10,11,15,16,14,12,13,17,18,25,26,27,31,32,28,30,29/E:(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d8;;d10;s1;s7s12;s2d3;s5d6;s4d7;s11;;;;s19;s20;s11;;s8d12;s9d13;s10d18;d17s18;s14s19s20;s21s22s24;s16s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s31;s32;/rC:.8679,.5078,0;.6604,2.3685,0;-.2049,3.8724,0;;-.2109,1.8672,0;-1.0762,3.371,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;-3.4671,-1.0105,0;-2.596,-1.5118,0;1.7358,0,0;1.7371,-1.0057,0;.659,3.3686,0;-1.0836,2.3659,0;0,-1.0057,0;-1.732,-1.0082,0;-2.6019,.4931,0;1.5244,4.8673,0;2.3896,3.3636,0;2.3956,5.3685,0;3.2608,3.8649,0;-2.5932,-2.5118,0;4.1348,5.3686,0;2.6012,.5067,0;2.6038,-1.5046,0;-3.4744,-.0055,0;-1.7307,-.0082,0;1.5257,3.8673,0;3.2681,4.8698,0;-.8653,-1.5069,0;-2.6004,1.4931,0;.8679,1.0078,0;1.0934,2.1185,0;-.2034,4.3724,0;-.4337,.2487,0;-.2101,1.3672,0;-1.5081,3.6229,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-3.8991,-1.2623,0;1.0321,4.7803,0;1.3537,5.3372,0;2.7101,2.9798,0;2.067,2.9817,0;2.074,5.7514,0;2.7161,5.7523,0;3.7537,3.9491,0;3.4302,3.3945,0;-2.0932,-2.5104,0;-3.0932,-2.5132,0;-2.5918,-3.0118,0;3.8855,5.8019,0;4.3842,4.9352,0;4.5682,5.6179,0;-.8646,-2.0069,0;-3.033,1.7438,0;

Duplicates CHEMBL5186927_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186927_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186927_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186927_p0.sdf

Formula	C₂₄H₂₆N₈
MW	426.52
InChIKey	AGKIXQDIFPZKAK-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	4.1161
PSA	82.1
MR	135.441
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.10561
PM7_Total_Energy_ev	-4786.23722
PM7_Electronic_Energy_ev	-43365.08592
PM7_Dipole_Debye	1.82361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.589
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	443.79
PM7_COSMO_Volue_cubic_ang	520.54
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	7.589
PM7_Energy_Gap_ev	6.244
PM7_Global_Hardness_ev	3.122
PM7_Global_Softness_ev	0.3203074951953876
PM7_Chemical_Potential_ev	-4.467
PM7_Electronigativity_ev	4.467
PM7_Back_Donation_Energy_ev	-0.7805
PM7_Electrophilicity_ev	3.195722133247918
OPENEYE_Name	5-methyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}4-quinoxalin-6-yl-pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1nccn2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)nccn2)C
InChI	1/C24H26N8/c1-17-16-27-24(29-18-3-6-20(7-4-18)32-13-11-31(2)12-14-32)30-23(17)28-19-5-8-21-22(15-19)26-10-9-25-21/h3-10,15-16H,11-14H2,1-2H3,(H2,27,28,29,30)/f/h28-29H
InChI_3D	1S/C24H26N8/c1-17-16-27-24(29-18-3-6-20(7-4-18)32-13-11-31(2)12-14-32)30-23(17)28-19-5-8-21-22(15-19)26-10-9-25-21/h3-10,15-16H,11-14H2,1-2H3,(H2,27,28,29,30)
AuxInfo	1/1/N:23,24,5,6,4,2,3,1,8,9,21,22,19,20,7,10,11,15,16,14,12,13,17,18,25,26,27,31,32,28,30,29/E:(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d8;;d10;s1;s7s12;s2d3;s5d6;s4d7;s11;;;;s19;s20;s11;;s8d12;s9d13;s10d18;d17s18;s14s19s20;s21s22s24;s16s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s31;s32;/rC:.8679,.5078,0;.6604,2.3685,0;-.2049,3.8724,0;;-.2109,1.8672,0;-1.0762,3.371,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;-3.4671,-1.0105,0;-2.596,-1.5118,0;1.7358,0,0;1.7371,-1.0057,0;.659,3.3686,0;-1.0836,2.3659,0;0,-1.0057,0;-1.732,-1.0082,0;-2.6019,.4931,0;1.5244,4.8673,0;2.3896,3.3636,0;2.3956,5.3685,0;3.2608,3.8649,0;-2.5932,-2.5118,0;4.1348,5.3686,0;2.6012,.5067,0;2.6038,-1.5046,0;-3.4744,-.0055,0;-1.7307,-.0082,0;1.5257,3.8673,0;3.2681,4.8698,0;-.8653,-1.5069,0;-2.6004,1.4931,0;.8679,1.0078,0;1.0934,2.1185,0;-.2034,4.3724,0;-.4337,.2487,0;-.2101,1.3672,0;-1.5081,3.6229,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-3.8991,-1.2623,0;1.0321,4.7803,0;1.3537,5.3372,0;2.7101,2.9798,0;2.067,2.9817,0;2.074,5.7514,0;2.7161,5.7523,0;3.7537,3.9491,0;3.4302,3.3945,0;-2.0932,-2.5104,0;-3.0932,-2.5132,0;-2.5918,-3.0118,0;3.8855,5.8019,0;4.3842,4.9352,0;4.5682,5.6179,0;-.8646,-2.0069,0;-3.033,1.7438,0;
Duplicates	CHEMBL5186927_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186927_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186927_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186927_p0.sdf