CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108841_p7 (9466)

Formula C₂₄H₂₇ClN₅O₃

MW 468.96

InChIKey ZVKSJHDOWLTBQY-KYULCPPLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.5326

PSA 74.35

MR 133.776

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.38324

PM7_Total_Energy_ev -5387.40647

PM7_Electronic_Energy_ev -48473.90544

PM7_Dipole_Debye 23.81136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.436

PM7_LUMO_Energy_ev -3.998

PM7_COSMO_Area_square_ang 459.32

PM7_COSMO_Volue_cubic_ang 543.36

PM7_Electron_Affinity_ev 3.998

PM7_Ionization_Energy_ev 10.436

PM7_Energy_Gap_ev 6.438

PM7_Global_Hardness_ev 3.219

PM7_Global_Softness_ev 0.31065548306927615

PM7_Chemical_Potential_ev -7.217

PM7_Electronigativity_ev 7.217

PM7_Back_Donation_Energy_ev -0.80475

PM7_Electrophilicity_ev 8.090259242000622

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

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(c(cc4n2)OC)OCC[NH+]5CCOCC5)C

Canonical_SMILES COc1cc2nc(Nc3c(C)cccc3Cl)c3n(c2cc1OCC[NH+]1CCOCC1)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)/p+1/fC24H27ClN5O3/h28-29H/q+1

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)/p+1

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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-.5354,6.1925,0;-1.8623,5.0747,0;-1.183,6.9612,0;-2.5099,5.8435,0;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;-.8783,5.2531,0;4.341,-.4975,0;-2.1735,6.7906,0;-.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;-.1024,5.9425,0;-.2143,6.5758,0;-2.2946,4.8234,0;-1.6895,4.6055,0;-.75,7.2112,0;-1.353,7.4314,0;-2.9444,6.0909,0;-2.8298,5.4592,0;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;-.3858,5.1667,0;

Duplicates CHEMBL108841_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108841_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108841_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108841_p7.sdf

Formula	C₂₄H₂₇ClN₅O₃
MW	468.96
InChIKey	ZVKSJHDOWLTBQY-KYULCPPLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.5326
PSA	74.35
MR	133.776
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.38324
PM7_Total_Energy_ev	-5387.40647
PM7_Electronic_Energy_ev	-48473.90544
PM7_Dipole_Debye	23.81136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.436
PM7_LUMO_Energy_ev	-3.998
PM7_COSMO_Area_square_ang	459.32
PM7_COSMO_Volue_cubic_ang	543.36
PM7_Electron_Affinity_ev	3.998
PM7_Ionization_Energy_ev	10.436
PM7_Energy_Gap_ev	6.438
PM7_Global_Hardness_ev	3.219
PM7_Global_Softness_ev	0.31065548306927615
PM7_Chemical_Potential_ev	-7.217
PM7_Electronigativity_ev	7.217
PM7_Back_Donation_Energy_ev	-0.80475
PM7_Electrophilicity_ev	8.090259242000622
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-7-methoxy-8-(2-morpholin-4-ium-4-ylethoxy)imidazo[1,5-a]quinoxalin-4-amine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(c(cc4n2)OC)OCC[NH+]5CCOCC5)C
Canonical_SMILES	COc1cc2nc(Nc3c(C)cccc3Cl)c3n(c2cc1OCC[NH+]1CCOCC1)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)/p+1/fC24H27ClN5O3/h28-29H/q+1
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)/p+1
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:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-.5354,6.1925,0;-1.8623,5.0747,0;-1.183,6.9612,0;-2.5099,5.8435,0;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;-.8783,5.2531,0;4.341,-.4975,0;-2.1735,6.7906,0;-.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;-.1024,5.9425,0;-.2143,6.5758,0;-2.2946,4.8234,0;-1.6895,4.6055,0;-.75,7.2112,0;-1.353,7.4314,0;-2.9444,6.0909,0;-2.8298,5.4592,0;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;-.3858,5.1667,0;
Duplicates	CHEMBL108841_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108841_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108841_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108841_p7.sdf