CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108044_p0 (8605)

Formula C₂₂H₂₃ClN₆

MW 406.92

InChIKey KFXDFKOIKVEJBQ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.4156

PSA 48.7

MR 126.273

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.51685

PM7_Total_Energy_ev -4395.10914

PM7_Electronic_Energy_ev -38056.48039

PM7_Dipole_Debye 4.46021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.112

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 411.09

PM7_COSMO_Volue_cubic_ang 478.07

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 8.112

PM7_Energy_Gap_ev 7.484

PM7_Global_Hardness_ev 3.742

PM7_Global_Softness_ev 0.2672367717797969

PM7_Chemical_Potential_ev -4.37

PM7_Electronigativity_ev 4.37

PM7_Back_Donation_Energy_ev -0.9355

PM7_Electrophilicity_ev 2.5516969535008016

OPENEYE_Name ~{N}-(2-chloro-6-methyl-phenyl)-7-(4-methylpiperazin-1-yl)imidazo[1,5-a]quinoxalin-4-amine

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)N5CCN(CC5)C)C

Canonical_SMILES CN1CCN(CC1)c1ccc2c(c1)nc(c1n2cnc1)Nc1c(C)cccc1Cl

InChI 1/C22H23ClN6/c1-15-4-3-5-17(23)21(15)26-22-20-13-24-14-29(20)19-7-6-16(12-18(19)25-22)28-10-8-27(2)9-11-28/h3-7,12-14H,8-11H2,1-2H3,(H,25,26)/f/h26H

InChI_3D 1S/C22H23ClN6/c1-15-4-3-5-17(23)21(15)26-22-20-13-24-14-29(20)19-7-6-16(12-18(19)25-22)28-10-8-27(2)9-11-28/h3-7,12-14H,8-11H2,1-2H3,(H,25,26)

AuxInfo 1/1/N:21,22,1,2,5,4,3,19,20,17,18,6,7,8,9,12,14,10,11,15,13,16,29,23,24,28,27,26,25/E:(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s6;s3d10;s4d6;d9;d5s13;d7;s15;;;s17;s18;s9;;s7d8;s10d16;s8s11s15;s12s17s18;s19s20s22;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s28;/rC:4.3509,-3.5026,0;5.2139,-2.9973,0;.8679,1.5134,0;0,1.0056,0;3.4788,-3.0029,0;.8679,-.4978,0;4.224,1.6775,0;2.814,2.4976,0;5.2135,-1.9973,0;1.7371,0,0;1.7358,1.0056,0;;4.3413,-1.4975,0;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;-.8611,-1.5012,0;-1.7307,-.0001,0;-1.7309,-2.005,0;-2.6004,-.5039,0;6.0786,-1.4957,0;-3.4701,-2.01,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;-2.6048,-1.5088,0;4.341,-.4975,0;2.6019,-1.5007,0;4.3533,-4.0026,0;5.6477,-3.2459,0;.8679,2.0134,0;-.4337,1.2543,0;3.0473,-3.2556,0;.8677,-.9978,0;4.7127,1.5719,0;2.4806,2.8702,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;-3.2195,-2.4427,0;-3.7207,-1.5774,0;-3.9027,-2.2606,0;4.7739,-.2474,0;

Duplicates CHEMBL108044_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108044_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108044_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108044_p0.sdf

Formula	C₂₂H₂₃ClN₆
MW	406.92
InChIKey	KFXDFKOIKVEJBQ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.4156
PSA	48.7
MR	126.273
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.51685
PM7_Total_Energy_ev	-4395.10914
PM7_Electronic_Energy_ev	-38056.48039
PM7_Dipole_Debye	4.46021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.112
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	411.09
PM7_COSMO_Volue_cubic_ang	478.07
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	8.112
PM7_Energy_Gap_ev	7.484
PM7_Global_Hardness_ev	3.742
PM7_Global_Softness_ev	0.2672367717797969
PM7_Chemical_Potential_ev	-4.37
PM7_Electronigativity_ev	4.37
PM7_Back_Donation_Energy_ev	-0.9355
PM7_Electrophilicity_ev	2.5516969535008016
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-7-(4-methylpiperazin-1-yl)imidazo[1,5-a]quinoxalin-4-amine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)N5CCN(CC5)C)C
Canonical_SMILES	CN1CCN(CC1)c1ccc2c(c1)nc(c1n2cnc1)Nc1c(C)cccc1Cl
InChI	1/C22H23ClN6/c1-15-4-3-5-17(23)21(15)26-22-20-13-24-14-29(20)19-7-6-16(12-18(19)25-22)28-10-8-27(2)9-11-28/h3-7,12-14H,8-11H2,1-2H3,(H,25,26)/f/h26H
InChI_3D	1S/C22H23ClN6/c1-15-4-3-5-17(23)21(15)26-22-20-13-24-14-29(20)19-7-6-16(12-18(19)25-22)28-10-8-27(2)9-11-28/h3-7,12-14H,8-11H2,1-2H3,(H,25,26)
AuxInfo	1/1/N:21,22,1,2,5,4,3,19,20,17,18,6,7,8,9,12,14,10,11,15,13,16,29,23,24,28,27,26,25/E:(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s6;s3d10;s4d6;d9;d5s13;d7;s15;;;s17;s18;s9;;s7d8;s10d16;s8s11s15;s12s17s18;s19s20s22;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s28;/rC:4.3509,-3.5026,0;5.2139,-2.9973,0;.8679,1.5134,0;0,1.0056,0;3.4788,-3.0029,0;.8679,-.4978,0;4.224,1.6775,0;2.814,2.4976,0;5.2135,-1.9973,0;1.7371,0,0;1.7358,1.0056,0;;4.3413,-1.4975,0;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;-.8611,-1.5012,0;-1.7307,-.0001,0;-1.7309,-2.005,0;-2.6004,-.5039,0;6.0786,-1.4957,0;-3.4701,-2.01,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;-2.6048,-1.5088,0;4.341,-.4975,0;2.6019,-1.5007,0;4.3533,-4.0026,0;5.6477,-3.2459,0;.8679,2.0134,0;-.4337,1.2543,0;3.0473,-3.2556,0;.8677,-.9978,0;4.7127,1.5719,0;2.4806,2.8702,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;-3.2195,-2.4427,0;-3.7207,-1.5774,0;-3.9027,-2.2606,0;4.7739,-.2474,0;
Duplicates	CHEMBL108044_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108044_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108044_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108044_p0.sdf