CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106482 (6836)

Formula C₁₉H₁₈ClN₅

MW 351.84

InChIKey GFRGFSYBPJTOJF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 5.1657

PSA 54.25

MR 104.125

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.63374

PM7_Total_Energy_ev -3773.54736

PM7_Electronic_Energy_ev -29750.65443

PM7_Dipole_Debye 4.27011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.84

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 360.93

PM7_COSMO_Volue_cubic_ang 408.94

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 7.84

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -4.2055

PM7_Electronigativity_ev 4.2055

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 2.4331036249828037

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

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

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

InChI 1/C19H18ClN5/c1-3-22-13-7-8-15-16(9-13)25-11-21-10-17(25)19(23-15)24-18-12(2)5-4-6-14(18)20/h4-11,22H,3H2,1-2H3,(H,23,24)/f/h24H

InChI_3D 1S/C19H18ClN5/c1-3-22-13-7-8-15-16(9-13)25-11-21-10-17(25)19(23-15)24-18-12(2)5-4-6-14(18)20/h4-11,22H,3H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:18,17,19,1,2,5,4,3,6,7,8,9,12,14,10,11,15,13,16,25,20,24,21,23,22/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;s9;;s18;s7d8;s10d16;s8s11s15;s13s16;s12s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;/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;-.8704,2.5031,0;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;-1.3704,2.5016,0;-.3704,2.5045,0;4.7739,-.2474,0;-1.2998,1.2518,0;

Duplicates CHEMBL106482

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106482.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106482.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106482.sdf

Formula	C₁₉H₁₈ClN₅
MW	351.84
InChIKey	GFRGFSYBPJTOJF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	5.1657
PSA	54.25
MR	104.125
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.63374
PM7_Total_Energy_ev	-3773.54736
PM7_Electronic_Energy_ev	-29750.65443
PM7_Dipole_Debye	4.27011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.84
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	360.93
PM7_COSMO_Volue_cubic_ang	408.94
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	7.84
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-4.2055
PM7_Electronigativity_ev	4.2055
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	2.4331036249828037
OPENEYE_Name	~{N}4-(2-chloro-6-methyl-phenyl)-~{N}8-ethyl-imidazo[1,5-a]quinoxaline-4,8-diamine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)NCC)C
Canonical_SMILES	CCNc1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl
InChI	1/C19H18ClN5/c1-3-22-13-7-8-15-16(9-13)25-11-21-10-17(25)19(23-15)24-18-12(2)5-4-6-14(18)20/h4-11,22H,3H2,1-2H3,(H,23,24)/f/h24H
InChI_3D	1S/C19H18ClN5/c1-3-22-13-7-8-15-16(9-13)25-11-21-10-17(25)19(23-15)24-18-12(2)5-4-6-14(18)20/h4-11,22H,3H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:18,17,19,1,2,5,4,3,6,7,8,9,12,14,10,11,15,13,16,25,20,24,21,23,22/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;s9;;s18;s7d8;s10d16;s8s11s15;s13s16;s12s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;/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;-.8704,2.5031,0;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;-1.3704,2.5016,0;-.3704,2.5045,0;4.7739,-.2474,0;-1.2998,1.2518,0;
Duplicates	CHEMBL106482
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106482.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106482.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106482.sdf