CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108686 (9304)

Formula C₂₁H₂₂ClN₅

MW 379.89

InChIKey HEQDOMAIJDBQRG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 5.5071

PSA 45.46

MR 113.834

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.07477

PM7_Total_Energy_ev -4073.17715

PM7_Electronic_Energy_ev -34321.09318

PM7_Dipole_Debye 4.42435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.717

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 389.05

PM7_COSMO_Volue_cubic_ang 454.29

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 7.717

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -4.107

PM7_Electronigativity_ev 4.107

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 2.3362117728531855

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

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)N(CC)CC)C

Canonical_SMILES CCN(c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl)CC

InChI 1/C21H22ClN5/c1-4-26(5-2)15-9-10-17-18(11-15)27-13-23-12-19(27)21(24-17)25-20-14(3)7-6-8-16(20)22/h6-13H,4-5H2,1-3H3,(H,24,25)/f/h25H

InChI_3D 1S/C21H22ClN5/c1-4-26(5-2)15-9-10-17-18(11-15)27-13-23-12-19(27)21(24-17)25-20-14(3)7-6-8-16(20)22/h6-13H,4-5H2,1-3H3,(H,24,25)

AuxInfo 1/1/N:18,19,17,20,21,1,2,5,4,3,6,7,8,9,12,14,10,11,15,13,16,27,22,23,25,26,24/E:(1,2)(4,5)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;s9;;;s18;s19;s7d8;s10d16;s8s11s15;s13s16;s12s20s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;/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;-.8733,3.5031,0;-2.5966,.4981,0;-.8704,2.5031,0;-1.732,1.0006,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8675,1.5031,0;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;-.3733,3.5045,0;-1.3733,3.5016,0;-.8747,4.0031,0;-2.8479,.9304,0;-2.3454,.0658,0;-3.0289,.2468,0;-1.3704,2.5016,0;-.3704,2.5045,0;-1.4808,.5683,0;-1.9833,1.4329,0;4.7739,-.2474,0;

Duplicates CHEMBL108686

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108686.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108686.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108686.sdf

Formula	C₂₁H₂₂ClN₅
MW	379.89
InChIKey	HEQDOMAIJDBQRG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	5.5071
PSA	45.46
MR	113.834
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.07477
PM7_Total_Energy_ev	-4073.17715
PM7_Electronic_Energy_ev	-34321.09318
PM7_Dipole_Debye	4.42435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.717
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	389.05
PM7_COSMO_Volue_cubic_ang	454.29
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	7.717
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-4.107
PM7_Electronigativity_ev	4.107
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	2.3362117728531855
OPENEYE_Name	~{N}4-(2-chloro-6-methyl-phenyl)-~{N}8,~{N}8-diethyl-imidazo[1,5-a]quinoxaline-4,8-diamine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)N(CC)CC)C
Canonical_SMILES	CCN(c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl)CC
InChI	1/C21H22ClN5/c1-4-26(5-2)15-9-10-17-18(11-15)27-13-23-12-19(27)21(24-17)25-20-14(3)7-6-8-16(20)22/h6-13H,4-5H2,1-3H3,(H,24,25)/f/h25H
InChI_3D	1S/C21H22ClN5/c1-4-26(5-2)15-9-10-17-18(11-15)27-13-23-12-19(27)21(24-17)25-20-14(3)7-6-8-16(20)22/h6-13H,4-5H2,1-3H3,(H,24,25)
AuxInfo	1/1/N:18,19,17,20,21,1,2,5,4,3,6,7,8,9,12,14,10,11,15,13,16,27,22,23,25,26,24/E:(1,2)(4,5)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;s9;;;s18;s19;s7d8;s10d16;s8s11s15;s13s16;s12s20s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;/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;-.8733,3.5031,0;-2.5966,.4981,0;-.8704,2.5031,0;-1.732,1.0006,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8675,1.5031,0;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;-.3733,3.5045,0;-1.3733,3.5016,0;-.8747,4.0031,0;-2.8479,.9304,0;-2.3454,.0658,0;-3.0289,.2468,0;-1.3704,2.5016,0;-.3704,2.5045,0;-1.4808,.5683,0;-1.9833,1.4329,0;4.7739,-.2474,0;
Duplicates	CHEMBL108686
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108686.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108686.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108686.sdf