CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108841_p0 (9465)

Formula C₂₄H₂₆ClN₅O₃

MW 467.95

InChIKey ZVKSJHDOWLTBQY-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.3184

PSA 73.15

MR 132.814

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.13857

PM7_Total_Energy_ev -5380.2054

PM7_Electronic_Energy_ev -47167.85245

PM7_Dipole_Debye 1.79551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.345

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 467.98

PM7_COSMO_Volue_cubic_ang 538.51

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 8.345

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -4.594

PM7_Electronigativity_ev 4.594

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 2.813227939216209

OPENEYE_Name ~{N}-(2-chloro-6-methyl-phenyl)-7-methoxy-8-(2-morpholinoethoxy)imidazo[1,5-a]quinoxalin-4-amine

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(c(cc4n2)OC)OCCN5CCOCC5)C

Canonical_SMILES COc1cc2nc(Nc3c(C)cccc3Cl)c3n(c2cc1OCCN1CCOCC1)cnc3

InChI 1/C24H26ClN5O3/c1-16-4-3-5-17(25)23(16)28-24-20-14-26-15-30(20)19-13-22(21(31-2)12-18(19)27-24)33-11-8-29-6-9-32-10-7-29/h3-5,12-15H,6-11H2,1-2H3,(H,27,28)/f/h28H

InChI_3D 1S/C24H26ClN5O3/c1-16-4-3-5-17(25)23(16)28-24-20-14-26-15-30(20)19-13-22(21(31-2)12-18(19)27-24)33-11-8-29-6-9-32-10-7-29/h3-5,12-15H,6-11H2,1-2H3,(H,27,28)

AuxInfo 1/1/N:21,22,1,2,3,17,18,23,19,20,24,4,5,6,7,8,14,9,10,15,12,13,11,16,33,25,26,29,28,27,31,30,32/E:(6,7)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;d5s9;d8;s4;s5d12;d3s11;d6;s15;;;s17;s18;s8;;;s23;s6d7;s9d16;s7s10s15;s17s18s23;s11s16;s19s20;s12s22;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;/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;-.0101,5.0031,0;-1.7451,4.9981,0;-.013,6.0083,0;-1.748,6.0033,0;6.0786,-1.4957,0;-1.732,-.0025,0;-.8733,3.5031,0;-.8704,2.5031,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8761,4.5031,0;4.341,-.4975,0;-.882,6.5135,0;-.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;.1614,4.5334,0;.4821,5.0909,0;-2.2378,5.083,0;-1.9138,4.5274,0;.4795,5.9219,0;.1585,6.478,0;-1.9222,6.4719,0;-2.24,5.914,0;5.8278,-1.0631,0;6.5112,-1.2449,0;6.3294,-1.9282,0;-1.4827,.4309,0;-1.9814,-.4358,0;-2.1654,.2469,0;-.3733,3.5045,0;-1.3733,3.5016,0;-1.3704,2.5016,0;-.3704,2.5045,0;4.7739,-.2474,0;

Duplicates CHEMBL108841_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108841_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108841_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108841_p0.sdf

Formula	C₂₄H₂₆ClN₅O₃
MW	467.95
InChIKey	ZVKSJHDOWLTBQY-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.3184
PSA	73.15
MR	132.814
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.13857
PM7_Total_Energy_ev	-5380.2054
PM7_Electronic_Energy_ev	-47167.85245
PM7_Dipole_Debye	1.79551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.345
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	467.98
PM7_COSMO_Volue_cubic_ang	538.51
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	8.345
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-4.594
PM7_Electronigativity_ev	4.594
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	2.813227939216209
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-7-methoxy-8-(2-morpholinoethoxy)imidazo[1,5-a]quinoxalin-4-amine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(c(cc4n2)OC)OCCN5CCOCC5)C
Canonical_SMILES	COc1cc2nc(Nc3c(C)cccc3Cl)c3n(c2cc1OCCN1CCOCC1)cnc3
InChI	1/C24H26ClN5O3/c1-16-4-3-5-17(25)23(16)28-24-20-14-26-15-30(20)19-13-22(21(31-2)12-18(19)27-24)33-11-8-29-6-9-32-10-7-29/h3-5,12-15H,6-11H2,1-2H3,(H,27,28)/f/h28H
InChI_3D	1S/C24H26ClN5O3/c1-16-4-3-5-17(25)23(16)28-24-20-14-26-15-30(20)19-13-22(21(31-2)12-18(19)27-24)33-11-8-29-6-9-32-10-7-29/h3-5,12-15H,6-11H2,1-2H3,(H,27,28)
AuxInfo	1/1/N:21,22,1,2,3,17,18,23,19,20,24,4,5,6,7,8,14,9,10,15,12,13,11,16,33,25,26,29,28,27,31,30,32/E:(6,7)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;d5s9;d8;s4;s5d12;d3s11;d6;s15;;;s17;s18;s8;;;s23;s6d7;s9d16;s7s10s15;s17s18s23;s11s16;s19s20;s12s22;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;/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;-.0101,5.0031,0;-1.7451,4.9981,0;-.013,6.0083,0;-1.748,6.0033,0;6.0786,-1.4957,0;-1.732,-.0025,0;-.8733,3.5031,0;-.8704,2.5031,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8761,4.5031,0;4.341,-.4975,0;-.882,6.5135,0;-.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;.1614,4.5334,0;.4821,5.0909,0;-2.2378,5.083,0;-1.9138,4.5274,0;.4795,5.9219,0;.1585,6.478,0;-1.9222,6.4719,0;-2.24,5.914,0;5.8278,-1.0631,0;6.5112,-1.2449,0;6.3294,-1.9282,0;-1.4827,.4309,0;-1.9814,-.4358,0;-2.1654,.2469,0;-.3733,3.5045,0;-1.3733,3.5016,0;-1.3704,2.5016,0;-.3704,2.5045,0;4.7739,-.2474,0;
Duplicates	CHEMBL108841_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108841_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108841_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108841_p0.sdf