CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110550 (11409)

Formula C₂₂H₂₁ClN₆O

MW 420.9

InChIKey RQKYSKZJAZJRFA-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.5781

PSA 65.77

MR 126.862

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.8957

PM7_Total_Energy_ev -4663.50322

PM7_Electronic_Energy_ev -39255.36035

PM7_Dipole_Debye 5.61341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.971

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 415.08

PM7_COSMO_Volue_cubic_ang 481.18

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 7.971

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -4.3415

PM7_Electronigativity_ev 4.3415

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 2.5965866166138585

OPENEYE_Name 4-[4-(2-chloro-6-methyl-anilino)imidazo[1,5-a]quinoxalin-8-yl]piperazine-1-carbaldehyde

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)N5CCN(CC5)C=O)C

Canonical_SMILES O=CN1CCN(CC1)c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl

InChI 1/C22H21ClN6O/c1-15-3-2-4-17(23)21(15)26-22-20-12-24-13-29(20)19-11-16(5-6-18(19)25-22)28-9-7-27(14-30)8-10-28/h2-6,11-14H,7-10H2,1H3,(H,25,26)/f/h26H

InChI_3D 1S/C22H21ClN6O/c1-15-3-2-4-17(23)21(15)26-22-20-12-24-13-29(20)19-11-16(5-6-18(19)25-22)28-9-7-27(14-30)8-10-28/h2-6,11-14H,7-10H2,1H3,(H,25,26)

AuxInfo 1/1/N:22,1,2,5,4,3,20,21,18,19,6,7,8,17,9,12,14,10,11,15,13,16,30,23,24,28,27,26,25,29/E:(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;;;s18;s19;s9;s7d8;s10d16;s8s11s15;s12s18s19;s17s20s21;s13s16;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s28;/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;-3.4787,3.0006,0;-1.7306,.9982,0;-.8676,2.5031,0;-2.6025,1.4982,0;-1.7395,3.0031,0;6.0789,-2.2457,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5031,0;-2.6113,2.5032,0;4.341,-.4975,0;-3.4816,4.0006,0;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;-3.911,2.7494,0;-1.4074,.6167,0;-2.0506,.614,0;-.6975,2.9733,0;-.3751,2.4168,0;-2.7713,1.0276,0;-3.0955,1.5817,0;-2.0605,3.3864,0;-1.4185,3.3864,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;4.7739,-.2474,0;

Duplicates CHEMBL110550

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110550.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110550.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110550.sdf

Formula	C₂₂H₂₁ClN₆O
MW	420.9
InChIKey	RQKYSKZJAZJRFA-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.5781
PSA	65.77
MR	126.862
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.8957
PM7_Total_Energy_ev	-4663.50322
PM7_Electronic_Energy_ev	-39255.36035
PM7_Dipole_Debye	5.61341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.971
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	415.08
PM7_COSMO_Volue_cubic_ang	481.18
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	7.971
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-4.3415
PM7_Electronigativity_ev	4.3415
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	2.5965866166138585
OPENEYE_Name	4-[4-(2-chloro-6-methyl-anilino)imidazo[1,5-a]quinoxalin-8-yl]piperazine-1-carbaldehyde
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)N5CCN(CC5)C=O)C
Canonical_SMILES	O=CN1CCN(CC1)c1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl
InChI	1/C22H21ClN6O/c1-15-3-2-4-17(23)21(15)26-22-20-12-24-13-29(20)19-11-16(5-6-18(19)25-22)28-9-7-27(14-30)8-10-28/h2-6,11-14H,7-10H2,1H3,(H,25,26)/f/h26H
InChI_3D	1S/C22H21ClN6O/c1-15-3-2-4-17(23)21(15)26-22-20-12-24-13-29(20)19-11-16(5-6-18(19)25-22)28-9-7-27(14-30)8-10-28/h2-6,11-14H,7-10H2,1H3,(H,25,26)
AuxInfo	1/1/N:22,1,2,5,4,3,20,21,18,19,6,7,8,17,9,12,14,10,11,15,13,16,30,23,24,28,27,26,25,29/E:(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;;;s18;s19;s9;s7d8;s10d16;s8s11s15;s12s18s19;s17s20s21;s13s16;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s28;/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;-3.4787,3.0006,0;-1.7306,.9982,0;-.8676,2.5031,0;-2.6025,1.4982,0;-1.7395,3.0031,0;6.0789,-2.2457,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8675,1.5031,0;-2.6113,2.5032,0;4.341,-.4975,0;-3.4816,4.0006,0;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;-3.911,2.7494,0;-1.4074,.6167,0;-2.0506,.614,0;-.6975,2.9733,0;-.3751,2.4168,0;-2.7713,1.0276,0;-3.0955,1.5817,0;-2.0605,3.3864,0;-1.4185,3.3864,0;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;4.7739,-.2474,0;
Duplicates	CHEMBL110550
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110550.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110550.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110550.sdf