CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110932_p0 (11837)

Formula C₂₁H₂₃ClN₆

MW 394.91

InChIKey SVKNMLIWRMWYEZ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.7074

PSA 57.49

MR 116.635

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.70159

PM7_Total_Energy_ev -4272.56203

PM7_Electronic_Energy_ev -35932.15076

PM7_Dipole_Debye 5.09786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.128

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 413.42

PM7_COSMO_Volue_cubic_ang 470.05

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 8.128

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 2.5380758412022875

OPENEYE_Name ~{N}4-(2-chloro-6-methyl-phenyl)-~{N}7-[2-(dimethylamino)ethyl]imidazo[1,5-a]quinoxaline-4,7-diamine

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)NCCN(C)C)C

Canonical_SMILES CN(CCNc1ccc2c(c1)nc(c1n2cnc1)Nc1c(C)cccc1Cl)C

InChI 1/C21H23ClN6/c1-14-5-4-6-16(22)20(14)26-21-19-12-23-13-28(19)18-8-7-15(11-17(18)25-21)24-9-10-27(2)3/h4-8,11-13,24H,9-10H2,1-3H3,(H,25,26)/f/h26H

InChI_3D 1S/C21H23ClN6/c1-14-5-4-6-16(22)20(14)26-21-19-12-23-13-28(19)18-8-7-15(11-17(18)25-21)24-9-10-27(2)3/h4-8,11-13,24H,9-10H2,1-3H3,(H,25,26)

AuxInfo 1/1/N:17,18,19,1,2,5,4,3,20,21,6,7,8,9,12,14,10,11,15,13,16,28,22,26,23,25,27,24/E:(2,3)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s6;s3d10;s4d6;d9;d5s13;d7;s15;s9;;;;s20;s7d8;s10d16;s8s11s15;s13s16;s12s20;s18s19s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;/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;6.0786,-1.4957,0;-4.3308,.4938,0;-3.4669,1.9951,0;-1.732,-.0025,0;-2.5988,.4963,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-3.4655,.9951,0;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;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;-4.0802,.0612,0;-4.5814,.9265,0;-4.7635,.2432,0;-3.9669,1.9944,0;-2.9669,1.9958,0;-3.4677,2.4951,0;-1.4827,.4309,0;-1.9814,-.4358,0;-2.8482,.0629,0;-2.3494,.9297,0;4.7739,-.2474,0;-.8646,-1.0012,0;

Duplicates CHEMBL110932_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110932_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110932_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110932_p0.sdf

Formula	C₂₁H₂₃ClN₆
MW	394.91
InChIKey	SVKNMLIWRMWYEZ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.7074
PSA	57.49
MR	116.635
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.70159
PM7_Total_Energy_ev	-4272.56203
PM7_Electronic_Energy_ev	-35932.15076
PM7_Dipole_Debye	5.09786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.128
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	413.42
PM7_COSMO_Volue_cubic_ang	470.05
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	8.128
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	2.5380758412022875
OPENEYE_Name	~{N}4-(2-chloro-6-methyl-phenyl)-~{N}7-[2-(dimethylamino)ethyl]imidazo[1,5-a]quinoxaline-4,7-diamine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)NCCN(C)C)C
Canonical_SMILES	CN(CCNc1ccc2c(c1)nc(c1n2cnc1)Nc1c(C)cccc1Cl)C
InChI	1/C21H23ClN6/c1-14-5-4-6-16(22)20(14)26-21-19-12-23-13-28(19)18-8-7-15(11-17(18)25-21)24-9-10-27(2)3/h4-8,11-13,24H,9-10H2,1-3H3,(H,25,26)/f/h26H
InChI_3D	1S/C21H23ClN6/c1-14-5-4-6-16(22)20(14)26-21-19-12-23-13-28(19)18-8-7-15(11-17(18)25-21)24-9-10-27(2)3/h4-8,11-13,24H,9-10H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:17,18,19,1,2,5,4,3,20,21,6,7,8,9,12,14,10,11,15,13,16,28,22,26,23,25,27,24/E:(2,3)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s6;s3d10;s4d6;d9;d5s13;d7;s15;s9;;;;s20;s7d8;s10d16;s8s11s15;s13s16;s12s20;s18s19s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;/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;6.0786,-1.4957,0;-4.3308,.4938,0;-3.4669,1.9951,0;-1.732,-.0025,0;-2.5988,.4963,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-3.4655,.9951,0;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;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;-4.0802,.0612,0;-4.5814,.9265,0;-4.7635,.2432,0;-3.9669,1.9944,0;-2.9669,1.9958,0;-3.4677,2.4951,0;-1.4827,.4309,0;-1.9814,-.4358,0;-2.8482,.0629,0;-2.3494,.9297,0;4.7739,-.2474,0;-.8646,-1.0012,0;
Duplicates	CHEMBL110932_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110932_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110932_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110932_p0.sdf