CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110220 (11039)

Formula C₁₇H₁₃ClN₄O₂

MW 340.77

InChIKey UOGKOQVJFMUHCN-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 4.0721

PSA 82.68

MR 94.0587

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.23222

PM7_Total_Energy_ev -3864.49697

PM7_Electronic_Energy_ev -28461.64033

PM7_Dipole_Debye 3.07572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.435

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 327.03

PM7_COSMO_Volue_cubic_ang 372.52

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.435

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 2.976699805395249

OPENEYE_Name 4-(2-chloro-6-methyl-anilino)imidazo[1,5-a]quinoxaline-7,8-diol

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(c(cc4n2)O)O)C

Canonical_SMILES Oc1cc2nc(Nc3c(C)cccc3Cl)c3n(c2cc1O)cnc3

InChI 1/C17H13ClN4O2/c1-9-3-2-4-10(18)16(9)21-17-13-7-19-8-22(13)12-6-15(24)14(23)5-11(12)20-17/h2-8,23-24H,1H3,(H,20,21)/f/h21H

InChI_3D 1S/C17H13ClN4O2/c1-9-3-2-4-10(18)16(9)21-17-13-7-19-8-22(13)12-6-15(24)14(23)5-11(12)20-17/h2-8,23-24H,1H3,(H,20,21)

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,14,9,10,15,12,13,11,16,24,18,19,21,20,22,23/F:m/rA:37nCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;d5s9;d8;s4;s5d12;d3s11;d6;s15;s8;s6d7;s9d16;s7s10s15;s11s16;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s21;s22;s23;/rC:4.3509,-3.5026,0;5.2139,-2.9973,0;3.4788,-3.0029,0;.8679,-.4978,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;5.2135,-1.9973,0;1.7371,0,0;1.7358,1.0056,0;4.3413,-1.4975,0;;0,1.0056,0;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;6.0786,-1.4957,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-.8675,1.5031,0;2.6019,-1.5007,0;4.3533,-4.0026,0;5.6477,-3.2459,0;3.0473,-3.2556,0;.8677,-.9978,0;.8679,2.0134,0;4.7127,1.5719,0;2.4806,2.8702,0;5.8278,-1.0631,0;6.5112,-1.2449,0;6.3294,-1.9282,0;4.7739,-.2474,0;-.8646,-1.0012,0;-1.2998,1.2518,0;

Duplicates CHEMBL110220

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110220.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110220.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110220.sdf

Formula	C₁₇H₁₃ClN₄O₂
MW	340.77
InChIKey	UOGKOQVJFMUHCN-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	4.0721
PSA	82.68
MR	94.0587
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.23222
PM7_Total_Energy_ev	-3864.49697
PM7_Electronic_Energy_ev	-28461.64033
PM7_Dipole_Debye	3.07572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.435
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	327.03
PM7_COSMO_Volue_cubic_ang	372.52
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.435
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	2.976699805395249
OPENEYE_Name	4-(2-chloro-6-methyl-anilino)imidazo[1,5-a]quinoxaline-7,8-diol
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(c(cc4n2)O)O)C
Canonical_SMILES	Oc1cc2nc(Nc3c(C)cccc3Cl)c3n(c2cc1O)cnc3
InChI	1/C17H13ClN4O2/c1-9-3-2-4-10(18)16(9)21-17-13-7-19-8-22(13)12-6-15(24)14(23)5-11(12)20-17/h2-8,23-24H,1H3,(H,20,21)/f/h21H
InChI_3D	1S/C17H13ClN4O2/c1-9-3-2-4-10(18)16(9)21-17-13-7-19-8-22(13)12-6-15(24)14(23)5-11(12)20-17/h2-8,23-24H,1H3,(H,20,21)
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,14,9,10,15,12,13,11,16,24,18,19,21,20,22,23/F:m/rA:37nCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;d5s9;d8;s4;s5d12;d3s11;d6;s15;s8;s6d7;s9d16;s7s10s15;s11s16;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s21;s22;s23;/rC:4.3509,-3.5026,0;5.2139,-2.9973,0;3.4788,-3.0029,0;.8679,-.4978,0;.8679,1.5134,0;4.224,1.6775,0;2.814,2.4976,0;5.2135,-1.9973,0;1.7371,0,0;1.7358,1.0056,0;4.3413,-1.4975,0;;0,1.0056,0;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;6.0786,-1.4957,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-.8675,1.5031,0;2.6019,-1.5007,0;4.3533,-4.0026,0;5.6477,-3.2459,0;3.0473,-3.2556,0;.8677,-.9978,0;.8679,2.0134,0;4.7127,1.5719,0;2.4806,2.8702,0;5.8278,-1.0631,0;6.5112,-1.2449,0;6.3294,-1.9282,0;4.7739,-.2474,0;-.8646,-1.0012,0;-1.2998,1.2518,0;
Duplicates	CHEMBL110220
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110220.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110220.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110220.sdf