CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106822_p0 (7237)

Formula C₂₁H₂₁ClN₆

MW 392.89

InChIKey JOFVPPUTQXWTRV-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

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 3.35

logP 4.4643

PSA 57.49

MR 121.371

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.32926

PM7_Total_Energy_ev -4245.25424

PM7_Electronic_Energy_ev -35944.32975

PM7_Dipole_Debye 4.08572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.149

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 392.55

PM7_COSMO_Volue_cubic_ang 455.86

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 8.149

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -4.401

PM7_Electronigativity_ev 4.401

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 2.583884871931697

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

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)N5CCNCC5)C

Canonical_SMILES Cc1cccc(c1Nc1nc2cc(ccc2n2c1cnc2)N1CCNCC1)Cl

InChI 1/C21H21ClN6/c1-14-3-2-4-16(22)20(14)26-21-19-12-24-13-28(19)18-6-5-15(11-17(18)25-21)27-9-7-23-8-10-27/h2-6,11-13,23H,7-10H2,1H3,(H,25,26)/f/h26H

InChI_3D 1S/C21H21ClN6/c1-14-3-2-4-16(22)20(14)26-21-19-12-24-13-28(19)18-6-5-15(11-17(18)25-21)27-9-7-23-8-10-27/h2-6,11-13,23H,7-10H2,1H3,(H,25,26)

AuxInfo 1/1/N:21,1,2,5,4,3,17,18,19,20,6,7,8,9,12,14,10,11,15,13,16,28,25,22,23,27,26,24/E:(7,8)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s6;s3d10;s4d6;d9;d5s13;d7;s15;;;s17;s18;s9;s7d8;s10d16;s8s11s15;s17s18;s12s19s20;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s25;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;-2.609,-.5088,0;-1.7394,-2.01,0;-1.7392,-.005,0;-.8697,-1.5062,0;6.0786,-1.4957,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-2.6048,-1.5088,0;-.8653,-.5012,0;4.341,-.4975,0;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;-3.1011,-.5972,0;-2.7811,-.0394,0;-1.4178,-2.3928,0;-2.061,-2.3929,0;-2.0619,.3769,0;-1.4199,.3797,0;-.3771,-1.4206,0;-.6989,-1.9761,0;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;-3.0374,-1.7594,0;4.7739,-.2474,0;

Duplicates CHEMBL106822_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106822_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106822_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106822_p0.sdf

Formula	C₂₁H₂₁ClN₆
MW	392.89
InChIKey	JOFVPPUTQXWTRV-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
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	3.35
logP	4.4643
PSA	57.49
MR	121.371
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.32926
PM7_Total_Energy_ev	-4245.25424
PM7_Electronic_Energy_ev	-35944.32975
PM7_Dipole_Debye	4.08572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.149
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	392.55
PM7_COSMO_Volue_cubic_ang	455.86
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	8.149
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-4.401
PM7_Electronigativity_ev	4.401
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	2.583884871931697
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-7-piperazin-1-yl-imidazo[1,5-a]quinoxalin-4-amine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)N5CCNCC5)C
Canonical_SMILES	Cc1cccc(c1Nc1nc2cc(ccc2n2c1cnc2)N1CCNCC1)Cl
InChI	1/C21H21ClN6/c1-14-3-2-4-16(22)20(14)26-21-19-12-24-13-28(19)18-6-5-15(11-17(18)25-21)27-9-7-23-8-10-27/h2-6,11-13,23H,7-10H2,1H3,(H,25,26)/f/h26H
InChI_3D	1S/C21H21ClN6/c1-14-3-2-4-16(22)20(14)26-21-19-12-24-13-28(19)18-6-5-15(11-17(18)25-21)27-9-7-23-8-10-27/h2-6,11-13,23H,7-10H2,1H3,(H,25,26)
AuxInfo	1/1/N:21,1,2,5,4,3,17,18,19,20,6,7,8,9,12,14,10,11,15,13,16,28,25,22,23,27,26,24/E:(7,8)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s6;s3d10;s4d6;d9;d5s13;d7;s15;;;s17;s18;s9;s7d8;s10d16;s8s11s15;s17s18;s12s19s20;s13s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s25;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;-2.609,-.5088,0;-1.7394,-2.01,0;-1.7392,-.005,0;-.8697,-1.5062,0;6.0786,-1.4957,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;-2.6048,-1.5088,0;-.8653,-.5012,0;4.341,-.4975,0;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;-3.1011,-.5972,0;-2.7811,-.0394,0;-1.4178,-2.3928,0;-2.061,-2.3929,0;-2.0619,.3769,0;-1.4199,.3797,0;-.3771,-1.4206,0;-.6989,-1.9761,0;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;-3.0374,-1.7594,0;4.7739,-.2474,0;
Duplicates	CHEMBL106822_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106822_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106822_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106822_p0.sdf