CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110654_p0 (11521)

Formula C₂₁H₂₃ClN₆

MW 394.91

InChIKey IUSJMTQHZYUROI-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 105.6699

PM7_Total_Energy_ev -4272.52029

PM7_Electronic_Energy_ev -35532.33724

PM7_Dipole_Debye 5.5407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.85

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 413.47

PM7_COSMO_Volue_cubic_ang 470.2

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 7.85

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -4.208

PM7_Electronigativity_ev 4.208

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 2.4309807797913234

OPENEYE_Name ~{N}4-(2-chloro-6-methyl-phenyl)-~{N}8-[2-(dimethylamino)ethyl]imidazo[1,5-a]quinoxaline-4,8-diamine

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)NCCN(C)C)C

Canonical_SMILES CN(CCNc1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl)C

InChI 1/C21H23ClN6/c1-14-5-4-6-16(22)20(14)26-21-19-12-23-13-28(19)18-11-15(7-8-17(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)18-11-15(7-8-17(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;s3;s6d10;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:4.3512,-4.2526,0;5.2141,-3.7473,0;.8679,-.4978,0;;3.479,-3.7529,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;5.2137,-2.7473,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;4.3416,-2.2475,0;3.4698,-2.7478,0;3.4726,1.0054,0;3.4748,.0022,0;6.0789,-2.2457,0;-3.4583,-1.0044,0;-4.3287,.4931,0;-1.732,1.0006,0;-2.5966,.4981,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8675,1.5031,0;-3.4612,-.0044,0;2.6021,-2.2507,0;4.3536,-4.7526,0;5.648,-3.9959,0;.8677,-.9978,0;-.4327,-.2506,0;3.0476,-4.0056,0;.8679,2.0134,0;4.7127,1.5719,0;2.4806,2.8702,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-2.9583,-1.003,0;-3.4569,-1.5044,0;-3.9583,-1.0059,0;-4.5774,.0593,0;-4.0799,.9268,0;-4.7624,.7418,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.3454,.0658,0;-2.8479,.9304,0;4.7739,-.2474,0;-.8689,2.0031,0;

Duplicates CHEMBL110654_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110654_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110654_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110654_p0.sdf

Formula	C₂₁H₂₃ClN₆
MW	394.91
InChIKey	IUSJMTQHZYUROI-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	105.6699
PM7_Total_Energy_ev	-4272.52029
PM7_Electronic_Energy_ev	-35532.33724
PM7_Dipole_Debye	5.5407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.85
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	413.47
PM7_COSMO_Volue_cubic_ang	470.2
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	7.85
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-4.208
PM7_Electronigativity_ev	4.208
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	2.4309807797913234
OPENEYE_Name	~{N}4-(2-chloro-6-methyl-phenyl)-~{N}8-[2-(dimethylamino)ethyl]imidazo[1,5-a]quinoxaline-4,8-diamine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)NCCN(C)C)C
Canonical_SMILES	CN(CCNc1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl)C
InChI	1/C21H23ClN6/c1-14-5-4-6-16(22)20(14)26-21-19-12-23-13-28(19)18-11-15(7-8-17(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)18-11-15(7-8-17(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;s3;s6d10;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:4.3512,-4.2526,0;5.2141,-3.7473,0;.8679,-.4978,0;;3.479,-3.7529,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;5.2137,-2.7473,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;4.3416,-2.2475,0;3.4698,-2.7478,0;3.4726,1.0054,0;3.4748,.0022,0;6.0789,-2.2457,0;-3.4583,-1.0044,0;-4.3287,.4931,0;-1.732,1.0006,0;-2.5966,.4981,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8675,1.5031,0;-3.4612,-.0044,0;2.6021,-2.2507,0;4.3536,-4.7526,0;5.648,-3.9959,0;.8677,-.9978,0;-.4327,-.2506,0;3.0476,-4.0056,0;.8679,2.0134,0;4.7127,1.5719,0;2.4806,2.8702,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-2.9583,-1.003,0;-3.4569,-1.5044,0;-3.9583,-1.0059,0;-4.5774,.0593,0;-4.0799,.9268,0;-4.7624,.7418,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.3454,.0658,0;-2.8479,.9304,0;4.7739,-.2474,0;-.8689,2.0031,0;
Duplicates	CHEMBL110654_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110654_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110654_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110654_p0.sdf