CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186927_p7 (2528810)

Formula C₂₄H₂₇N₈

MW 427.53

InChIKey AGKIXQDIFPZKAK-FSSDFPDRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 4.3303

PSA 83.3

MR 136.404

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 297.26294

PM7_Total_Energy_ev -4793.40612

PM7_Electronic_Energy_ev -43640.94181

PM7_Dipole_Debye 25.55828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.244

PM7_LUMO_Energy_ev -3.92

PM7_COSMO_Area_square_ang 447.95

PM7_COSMO_Volue_cubic_ang 524.7

PM7_Electron_Affinity_ev 3.92

PM7_Ionization_Energy_ev 10.244

PM7_Energy_Gap_ev 6.324

PM7_Global_Hardness_ev 3.162

PM7_Global_Softness_ev 0.3162555344718533

PM7_Chemical_Potential_ev -7.082

PM7_Electronigativity_ev 7.082

PM7_Back_Donation_Energy_ev -0.7905

PM7_Electrophilicity_ev 7.930854522454143

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

SMILES c1cc(cc2c1nccn2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)C

Canonical_SMILES C[NH+]1CCN(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)/p+1/fC24H27N8/h28-29,31H/q+1

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)/p+1

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:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:.8679,.5078,0;-1.5039,3.1224,0;-.6387,1.6186,0;;-2.3752,2.6211,0;-1.5099,1.1172,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;-4.1161,-1.3864,0;-3.245,-1.8877,0;1.7358,0,0;1.7371,-1.0057,0;-.6401,2.6186,0;-2.3826,1.6159,0;0,-1.0057,0;-2.381,-1.3841,0;-3.2508,.1172,0;.2254,4.1173,0;1.0906,2.6137,0;1.0966,4.6186,0;1.9617,3.1149,0;-3.2422,-2.8877,0;2.5668,5.7646,0;2.6012,.5067,0;2.6038,-1.5046,0;-4.1233,-.3815,0;-2.3797,-.3841,0;.2267,3.1173,0;1.969,4.1199,0;-1.5143,-1.8829,0;-3.2494,1.1172,0;.8679,1.0078,0;-1.5025,3.6224,0;-.2056,1.3686,0;-.4337,.2487,0;-2.8071,2.873,0;-1.5092,.6172,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-4.548,-1.6383,0;-.267,4.0303,0;.0546,4.5872,0;1.411,2.2299,0;.7679,2.2317,0;.775,5.0015,0;1.417,5.0024,0;2.4546,3.1991,0;2.1312,2.6445,0;-2.7422,-2.8863,0;-3.7421,-2.8891,0;-3.2407,-3.3877,0;2.0969,5.9354,0;3.0367,5.5938,0;2.7376,6.2345,0;-1.5136,-2.3829,0;-3.682,1.3679,0;2.4611,4.0314,0;

Duplicates CHEMBL5186927_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186927_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186927_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186927_p7.sdf

Formula	C₂₄H₂₇N₈
MW	427.53
InChIKey	AGKIXQDIFPZKAK-FSSDFPDRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	4.3303
PSA	83.3
MR	136.404
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	297.26294
PM7_Total_Energy_ev	-4793.40612
PM7_Electronic_Energy_ev	-43640.94181
PM7_Dipole_Debye	25.55828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.244
PM7_LUMO_Energy_ev	-3.92
PM7_COSMO_Area_square_ang	447.95
PM7_COSMO_Volue_cubic_ang	524.7
PM7_Electron_Affinity_ev	3.92
PM7_Ionization_Energy_ev	10.244
PM7_Energy_Gap_ev	6.324
PM7_Global_Hardness_ev	3.162
PM7_Global_Softness_ev	0.3162555344718533
PM7_Chemical_Potential_ev	-7.082
PM7_Electronigativity_ev	7.082
PM7_Back_Donation_Energy_ev	-0.7905
PM7_Electrophilicity_ev	7.930854522454143
OPENEYE_Name	5-methyl-~{N}2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-~{N}4-quinoxalin-6-yl-pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1nccn2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)C
Canonical_SMILES	C[NH+]1CCN(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)/p+1/fC24H27N8/h28-29,31H/q+1
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)/p+1
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:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:.8679,.5078,0;-1.5039,3.1224,0;-.6387,1.6186,0;;-2.3752,2.6211,0;-1.5099,1.1172,0;.8679,-1.5035,0;3.4735,.0022,0;3.4748,-1.0035,0;-4.1161,-1.3864,0;-3.245,-1.8877,0;1.7358,0,0;1.7371,-1.0057,0;-.6401,2.6186,0;-2.3826,1.6159,0;0,-1.0057,0;-2.381,-1.3841,0;-3.2508,.1172,0;.2254,4.1173,0;1.0906,2.6137,0;1.0966,4.6186,0;1.9617,3.1149,0;-3.2422,-2.8877,0;2.5668,5.7646,0;2.6012,.5067,0;2.6038,-1.5046,0;-4.1233,-.3815,0;-2.3797,-.3841,0;.2267,3.1173,0;1.969,4.1199,0;-1.5143,-1.8829,0;-3.2494,1.1172,0;.8679,1.0078,0;-1.5025,3.6224,0;-.2056,1.3686,0;-.4337,.2487,0;-2.8071,2.873,0;-1.5092,.6172,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-4.548,-1.6383,0;-.267,4.0303,0;.0546,4.5872,0;1.411,2.2299,0;.7679,2.2317,0;.775,5.0015,0;1.417,5.0024,0;2.4546,3.1991,0;2.1312,2.6445,0;-2.7422,-2.8863,0;-3.7421,-2.8891,0;-3.2407,-3.3877,0;2.0969,5.9354,0;3.0367,5.5938,0;2.7376,6.2345,0;-1.5136,-2.3829,0;-3.682,1.3679,0;2.4611,4.0314,0;
Duplicates	CHEMBL5186927_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186927_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186927_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186927_p7.sdf