CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108362_p0 (8931)

Formula C₂₂H₂₅ClN₆O

MW 424.93

InChIKey XZWDOPOZRGQDBO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.716

PSA 66.72

MR 123.127

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.60335

PM7_Total_Energy_ev -4717.32784

PM7_Electronic_Energy_ev -41115.60865

PM7_Dipole_Debye 4.92436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.051

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 440.25

PM7_COSMO_Volue_cubic_ang 504.02

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.051

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -4.3545

PM7_Electronigativity_ev 4.3545

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 2.5648140470715544

OPENEYE_Name ~{N}4-(2-chloro-6-methyl-phenyl)-~{N}7-[2-(dimethylamino)ethyl]-8-methoxy-imidazo[1,5-a]quinoxaline-4,7-diamine

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

Canonical_SMILES COc1cc2c(cc1NCCN(C)C)nc(c1n2cnc1)Nc1c(C)cccc1Cl

InChI 1/C22H25ClN6O/c1-14-6-5-7-15(23)21(14)27-22-19-12-24-13-29(19)18-11-20(30-4)17(10-16(18)26-22)25-8-9-28(2)3/h5-7,10-13,25H,8-9H2,1-4H3,(H,26,27)/f/h27H

InChI_3D 1S/C22H25ClN6O/c1-14-6-5-7-15(23)21(14)27-22-19-12-24-13-29(19)18-11-20(30-4)17(10-16(18)26-22)25-8-9-28(2)3/h5-7,10-13,25H,8-9H2,1-4H3,(H,26,27)

AuxInfo 1/1/N:17,18,19,20,1,2,3,21,22,4,5,6,7,8,14,9,11,10,15,13,12,16,30,23,27,24,26,28,25,29/E:(2,3)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;d5s9;s4;d8;s5d11;d3s12;d6;s15;s8;;;;;s21;s6d7;s9d16;s7s10s15;s12s16;s11s21;s18s19s22;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s26;s27;/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;.0057,-4,0;-1.7264,-4.0025,0;-1.732,1.0006,0;-.8639,-1.5012,0;-.8625,-2.5012,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-.8611,-3.5012,0;-.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;-.2437,-4.4334,0;.2551,-3.5666,0;.439,-4.2494,0;-1.4758,-4.4351,0;-1.977,-3.5698,0;-2.159,-4.2531,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;-.3625,-2.5005,0;-1.3625,-2.5019,0;4.7739,-.2474,0;-1.2987,-.2518,0;

Duplicates CHEMBL108362_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108362_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108362_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108362_p0.sdf

Formula	C₂₂H₂₅ClN₆O
MW	424.93
InChIKey	XZWDOPOZRGQDBO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.716
PSA	66.72
MR	123.127
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.60335
PM7_Total_Energy_ev	-4717.32784
PM7_Electronic_Energy_ev	-41115.60865
PM7_Dipole_Debye	4.92436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.051
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	440.25
PM7_COSMO_Volue_cubic_ang	504.02
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.051
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-4.3545
PM7_Electronigativity_ev	4.3545
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	2.5648140470715544
OPENEYE_Name	~{N}4-(2-chloro-6-methyl-phenyl)-~{N}7-[2-(dimethylamino)ethyl]-8-methoxy-imidazo[1,5-a]quinoxaline-4,7-diamine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4cc(c(cc4n2)NCCN(C)C)OC)C
Canonical_SMILES	COc1cc2c(cc1NCCN(C)C)nc(c1n2cnc1)Nc1c(C)cccc1Cl
InChI	1/C22H25ClN6O/c1-14-6-5-7-15(23)21(14)27-22-19-12-24-13-29(19)18-11-20(30-4)17(10-16(18)26-22)25-8-9-28(2)3/h5-7,10-13,25H,8-9H2,1-4H3,(H,26,27)/f/h27H
InChI_3D	1S/C22H25ClN6O/c1-14-6-5-7-15(23)21(14)27-22-19-12-24-13-29(19)18-11-20(30-4)17(10-16(18)26-22)25-8-9-28(2)3/h5-7,10-13,25H,8-9H2,1-4H3,(H,26,27)
AuxInfo	1/1/N:17,18,19,20,1,2,3,21,22,4,5,6,7,8,14,9,11,10,15,13,12,16,30,23,27,24,26,28,25,29/E:(2,3)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;d5s9;s4;d8;s5d11;d3s12;d6;s15;s8;;;;;s21;s6d7;s9d16;s7s10s15;s12s16;s11s21;s18s19s22;s13s20;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s26;s27;/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;.0057,-4,0;-1.7264,-4.0025,0;-1.732,1.0006,0;-.8639,-1.5012,0;-.8625,-2.5012,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-.8611,-3.5012,0;-.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;-.2437,-4.4334,0;.2551,-3.5666,0;.439,-4.2494,0;-1.4758,-4.4351,0;-1.977,-3.5698,0;-2.159,-4.2531,0;-1.9833,1.4329,0;-1.4808,.5683,0;-2.1643,.7493,0;-1.3639,-1.5019,0;-.3639,-1.5005,0;-.3625,-2.5005,0;-1.3625,-2.5019,0;4.7739,-.2474,0;-1.2987,-.2518,0;
Duplicates	CHEMBL108362_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108362_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108362_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108362_p0.sdf