CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110394_p0 (11235)

Formula C₂₂H₂₅ClN₆

MW 408.93

InChIKey UEPVNPWNWIQJIK-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 5.0975

PSA 57.49

MR 121.442

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.97282

PM7_Total_Energy_ev -4422.54951

PM7_Electronic_Energy_ev -37708.01975

PM7_Dipole_Debye 4.34818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.119

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 432.39

PM7_COSMO_Volue_cubic_ang 492.59

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.119

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 2.5285448257515295

OPENEYE_Name ~{N}4-(2-chloro-6-methyl-phenyl)-~{N}7-[3-(dimethylamino)propyl]imidazo[1,5-a]quinoxaline-4,7-diamine

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)NCCCN(C)C)C

Canonical_SMILES CN(CCCNc1ccc2c(c1)nc(c1n2cnc1)Nc1c(C)cccc1Cl)C

InChI 1/C22H25ClN6/c1-15-6-4-7-17(23)21(15)27-22-20-13-24-14-29(20)19-9-8-16(12-18(19)26-22)25-10-5-11-28(2)3/h4,6-9,12-14,25H,5,10-11H2,1-3H3,(H,26,27)/f/h27H

InChI_3D 1S/C22H25ClN6/c1-15-6-4-7-17(23)21(15)27-22-20-13-24-14-29(20)19-9-8-16(12-18(19)26-22)25-10-5-11-28(2)3/h4,6-9,12-14,25H,5,10-11H2,1-3H3,(H,26,27)

AuxInfo 1/1/N:17,18,19,1,20,2,5,4,3,21,22,6,7,8,9,12,14,10,11,15,13,16,29,23,27,24,26,28,25/E:(2,3)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s6;s3d10;s4d6;d9;d5s13;d7;s15;s9;;;;s20;s20;s7d8;s10d16;s8s11s15;s13s16;s12s21;s18s19s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/rC:4.3509,-3.5026,0;5.2139,-2.9973,0;.8679,1.5134,0;0,1.0056,0;3.4788,-3.0029,0;.8679,-.4978,0;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;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;6.0786,-1.4957,0;-4.3337,2.4938,0;-5.1976,.9926,0;-2.5988,.4963,0;-1.732,-.0025,0;-3.4655,.9951,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-4.3323,1.4938,0;2.6019,-1.5007,0;4.3533,-4.0026,0;5.6477,-3.2459,0;.8679,2.0134,0;-.4337,1.2543,0;3.0473,-3.2556,0;.8677,-.9978,0;4.7127,1.5719,0;2.4806,2.8702,0;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;-3.8337,2.4946,0;-4.8337,2.4931,0;-4.3344,2.9938,0;-5.4482,1.4253,0;-4.947,.56,0;-5.6302,.742,0;-2.3494,.9297,0;-2.8482,.0629,0;-1.9814,-.4358,0;-1.4827,.4309,0;-3.2161,1.4284,0;-3.7149,.5617,0;4.7739,-.2474,0;-.8646,-1.0012,0;

Duplicates CHEMBL110394_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110394_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110394_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110394_p0.sdf

Formula	C₂₂H₂₅ClN₆
MW	408.93
InChIKey	UEPVNPWNWIQJIK-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	5.0975
PSA	57.49
MR	121.442
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.97282
PM7_Total_Energy_ev	-4422.54951
PM7_Electronic_Energy_ev	-37708.01975
PM7_Dipole_Debye	4.34818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.119
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	432.39
PM7_COSMO_Volue_cubic_ang	492.59
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.119
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	2.5285448257515295
OPENEYE_Name	~{N}4-(2-chloro-6-methyl-phenyl)-~{N}7-[3-(dimethylamino)propyl]imidazo[1,5-a]quinoxaline-4,7-diamine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)NCCCN(C)C)C
Canonical_SMILES	CN(CCCNc1ccc2c(c1)nc(c1n2cnc1)Nc1c(C)cccc1Cl)C
InChI	1/C22H25ClN6/c1-15-6-4-7-17(23)21(15)27-22-20-13-24-14-29(20)19-9-8-16(12-18(19)26-22)25-10-5-11-28(2)3/h4,6-9,12-14,25H,5,10-11H2,1-3H3,(H,26,27)/f/h27H
InChI_3D	1S/C22H25ClN6/c1-15-6-4-7-17(23)21(15)27-22-20-13-24-14-29(20)19-9-8-16(12-18(19)26-22)25-10-5-11-28(2)3/h4,6-9,12-14,25H,5,10-11H2,1-3H3,(H,26,27)
AuxInfo	1/1/N:17,18,19,1,20,2,5,4,3,21,22,6,7,8,9,12,14,10,11,15,13,16,29,23,27,24,26,28,25/E:(2,3)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s6;s3d10;s4d6;d9;d5s13;d7;s15;s9;;;;s20;s20;s7d8;s10d16;s8s11s15;s13s16;s12s21;s18s19s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s26;s27;/rC:4.3509,-3.5026,0;5.2139,-2.9973,0;.8679,1.5134,0;0,1.0056,0;3.4788,-3.0029,0;.8679,-.4978,0;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;3.4695,-1.9978,0;3.4726,1.0054,0;3.4748,.0022,0;6.0786,-1.4957,0;-4.3337,2.4938,0;-5.1976,.9926,0;-2.5988,.4963,0;-1.732,-.0025,0;-3.4655,.9951,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-4.3323,1.4938,0;2.6019,-1.5007,0;4.3533,-4.0026,0;5.6477,-3.2459,0;.8679,2.0134,0;-.4337,1.2543,0;3.0473,-3.2556,0;.8677,-.9978,0;4.7127,1.5719,0;2.4806,2.8702,0;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;-3.8337,2.4946,0;-4.8337,2.4931,0;-4.3344,2.9938,0;-5.4482,1.4253,0;-4.947,.56,0;-5.6302,.742,0;-2.3494,.9297,0;-2.8482,.0629,0;-1.9814,-.4358,0;-1.4827,.4309,0;-3.2161,1.4284,0;-3.7149,.5617,0;4.7739,-.2474,0;-.8646,-1.0012,0;
Duplicates	CHEMBL110394_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110394_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110394_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110394_p0.sdf