CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108044_p7 (8606)

Formula C₂₂H₂₄ClN₆

MW 407.93

InChIKey KFXDFKOIKVEJBQ-DJCSATIANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.6298

PSA 49.9

MR 127.235

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 262.0032

PM7_Total_Energy_ev -4402.12102

PM7_Electronic_Energy_ev -38489.66516

PM7_Dipole_Debye 28.44331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.464

PM7_LUMO_Energy_ev -4.065

PM7_COSMO_Area_square_ang 413.13

PM7_COSMO_Volue_cubic_ang 483.26

PM7_Electron_Affinity_ev 4.065

PM7_Ionization_Energy_ev 10.464

PM7_Energy_Gap_ev 6.399

PM7_Global_Hardness_ev 3.1995

PM7_Global_Softness_ev 0.3125488357555868

PM7_Chemical_Potential_ev -7.2645

PM7_Electronigativity_ev 7.2645

PM7_Back_Donation_Energy_ev -0.799875

PM7_Electrophilicity_ev 8.24706364275668

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

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)N5CC[NH+](CC5)C)C

Canonical_SMILES C[NH+]1CCN(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)/p+1/fC22H24ClN6/h26-27H/q+1

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)/p+1

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:53nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NClHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-1.7307,-.0001,0;-.8611,-1.5012,0;-2.6004,-.5039,0;-1.7309,-2.005,0;6.0786,-1.4957,0;-4.328,-1.204,0;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;-1.4091,.3828,0;-2.0522,.3828,0;-.689,-1.9707,0;-.369,-1.4128,0;-2.7712,-.0339,0;-3.093,-.5895,0;-2.0502,-2.3897,0;-1.4082,-2.3869,0;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;-4.241,-.7117,0;-4.4151,-1.6964,0;-4.8204,-1.117,0;4.7739,-.2474,0;-2.7742,-1.9792,0;

Duplicates CHEMBL108044_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108044_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108044_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108044_p7.sdf

Formula	C₂₂H₂₄ClN₆
MW	407.93
InChIKey	KFXDFKOIKVEJBQ-DJCSATIANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.6298
PSA	49.9
MR	127.235
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	262.0032
PM7_Total_Energy_ev	-4402.12102
PM7_Electronic_Energy_ev	-38489.66516
PM7_Dipole_Debye	28.44331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.464
PM7_LUMO_Energy_ev	-4.065
PM7_COSMO_Area_square_ang	413.13
PM7_COSMO_Volue_cubic_ang	483.26
PM7_Electron_Affinity_ev	4.065
PM7_Ionization_Energy_ev	10.464
PM7_Energy_Gap_ev	6.399
PM7_Global_Hardness_ev	3.1995
PM7_Global_Softness_ev	0.3125488357555868
PM7_Chemical_Potential_ev	-7.2645
PM7_Electronigativity_ev	7.2645
PM7_Back_Donation_Energy_ev	-0.799875
PM7_Electrophilicity_ev	8.24706364275668
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-7-(4-methylpiperazin-4-ium-1-yl)imidazo[1,5-a]quinoxalin-4-amine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)N5CC[NH+](CC5)C)C
Canonical_SMILES	C[NH+]1CCN(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)/p+1/fC22H24ClN6/h26-27H/q+1
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)/p+1
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:53nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NClHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;-1.7307,-.0001,0;-.8611,-1.5012,0;-2.6004,-.5039,0;-1.7309,-2.005,0;6.0786,-1.4957,0;-4.328,-1.204,0;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;-1.4091,.3828,0;-2.0522,.3828,0;-.689,-1.9707,0;-.369,-1.4128,0;-2.7712,-.0339,0;-3.093,-.5895,0;-2.0502,-2.3897,0;-1.4082,-2.3869,0;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;-4.241,-.7117,0;-4.4151,-1.6964,0;-4.8204,-1.117,0;4.7739,-.2474,0;-2.7742,-1.9792,0;
Duplicates	CHEMBL108044_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108044_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108044_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108044_p7.sdf