CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110732 (11611)

Formula C₁₉H₁₆ClN₅O

MW 365.82

InChIKey SNMUOKBMKBBFEG-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.6923

PSA 71.32

MR 104.325

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.71067

PM7_Total_Energy_ev -4042.21477

PM7_Electronic_Energy_ev -31322.65712

PM7_Dipole_Debye 2.46188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.355

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 364.37

PM7_COSMO_Volue_cubic_ang 414.09

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.355

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 2.848354091456077

OPENEYE_Name ~{N}-[4-(2-chloro-6-methyl-anilino)imidazo[1,5-a]quinoxalin-8-yl]acetamide

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

Canonical_SMILES CC(=O)Nc1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl

InChI 1/C19H16ClN5O/c1-11-4-3-5-14(20)18(11)24-19-17-9-21-10-25(17)16-8-13(22-12(2)26)6-7-15(16)23-19/h3-10H,1-2H3,(H,22,26)(H,23,24)/f/h22,24H

InChI_3D 1S/C19H16ClN5O/c1-11-4-3-5-14(20)18(11)24-19-17-9-21-10-25(17)16-8-13(22-12(2)26)6-7-15(16)23-19/h3-10H,1-2H3,(H,22,26)(H,23,24)

AuxInfo 1/1/N:18,19,1,2,5,4,3,6,7,8,9,17,12,14,10,11,15,13,16,26,20,24,21,23,22,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;s9;s17;s7d8;s10d16;s8s11s15;s13s16;s12s17;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;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;-1.732,1.0006,0;6.0789,-2.2457,0;-2.5995,1.4981,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8675,1.5031,0;-1.7292,.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;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-2.8483,1.0643,0;-2.3508,1.9318,0;-3.0332,1.7468,0;4.7739,-.2474,0;-.8689,2.0031,0;

Duplicates CHEMBL110732

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110732.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110732.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110732.sdf

Formula	C₁₉H₁₆ClN₅O
MW	365.82
InChIKey	SNMUOKBMKBBFEG-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.6923
PSA	71.32
MR	104.325
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.71067
PM7_Total_Energy_ev	-4042.21477
PM7_Electronic_Energy_ev	-31322.65712
PM7_Dipole_Debye	2.46188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.355
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	364.37
PM7_COSMO_Volue_cubic_ang	414.09
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.355
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	2.848354091456077
OPENEYE_Name	~{N}-[4-(2-chloro-6-methyl-anilino)imidazo[1,5-a]quinoxalin-8-yl]acetamide
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(ccc4n2)NC(=O)C)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)n1cncc1c(n2)Nc1c(C)cccc1Cl
InChI	1/C19H16ClN5O/c1-11-4-3-5-14(20)18(11)24-19-17-9-21-10-25(17)16-8-13(22-12(2)26)6-7-15(16)23-19/h3-10H,1-2H3,(H,22,26)(H,23,24)/f/h22,24H
InChI_3D	1S/C19H16ClN5O/c1-11-4-3-5-14(20)18(11)24-19-17-9-21-10-25(17)16-8-13(22-12(2)26)6-7-15(16)23-19/h3-10H,1-2H3,(H,22,26)(H,23,24)
AuxInfo	1/1/N:18,19,1,2,5,4,3,6,7,8,9,17,12,14,10,11,15,13,16,26,20,24,21,23,22,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s3;s6d10;s4d6;d9;d5s13;d7;s15;;s9;s17;s7d8;s10d16;s8s11s15;s13s16;s12s17;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;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;-1.732,1.0006,0;6.0789,-2.2457,0;-2.5995,1.4981,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8675,1.5031,0;-1.7292,.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;5.8281,-1.8131,0;6.3296,-2.6782,0;6.5114,-1.9949,0;-2.8483,1.0643,0;-2.3508,1.9318,0;-3.0332,1.7468,0;4.7739,-.2474,0;-.8689,2.0031,0;
Duplicates	CHEMBL110732
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110732.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110732.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110732.sdf