CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106822_p7 (7238)

Formula C₂₁H₂₂ClN₆

MW 393.9

InChIKey JOFVPPUTQXWTRV-CSIZXJLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.6785

PSA 62.07

MR 122.334

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 266.22782

PM7_Total_Energy_ev -4252.20546

PM7_Electronic_Energy_ev -36361.85315

PM7_Dipole_Debye 28.84162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.516

PM7_LUMO_Energy_ev -3.994

PM7_COSMO_Area_square_ang 394.6

PM7_COSMO_Volue_cubic_ang 460.29

PM7_Electron_Affinity_ev 3.994

PM7_Ionization_Energy_ev 10.516

PM7_Energy_Gap_ev 6.522

PM7_Global_Hardness_ev 3.261

PM7_Global_Softness_ev 0.306654400490647

PM7_Chemical_Potential_ev -7.255

PM7_Electronigativity_ev 7.255

PM7_Back_Donation_Energy_ev -0.81525

PM7_Electrophilicity_ev 8.07038101809261

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

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)N5CC[NH2+]CC5)C

Canonical_SMILES Cc1cccc(c1Nc1nc2cc(ccc2n2c1cnc2)N1CC[NH2+]CC1)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)/p+1/fC21H22ClN6/h23,26H/q+1

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)/p+1

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:50nCCCCCCCCCCCCCCCCCCCCCNNNN+NNClHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-1.7309,-2.005,0;-2.6004,-.5039,0;-.8611,-1.5012,0;-1.7307,-.0001,0;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;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;-2.7742,-1.9792,0;4.7739,-.2474,0;-3.0971,-1.4217,0;

Duplicates CHEMBL106822_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106822_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106822_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106822_p7.sdf

Formula	C₂₁H₂₂ClN₆
MW	393.9
InChIKey	JOFVPPUTQXWTRV-CSIZXJLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.6785
PSA	62.07
MR	122.334
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	266.22782
PM7_Total_Energy_ev	-4252.20546
PM7_Electronic_Energy_ev	-36361.85315
PM7_Dipole_Debye	28.84162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.516
PM7_LUMO_Energy_ev	-3.994
PM7_COSMO_Area_square_ang	394.6
PM7_COSMO_Volue_cubic_ang	460.29
PM7_Electron_Affinity_ev	3.994
PM7_Ionization_Energy_ev	10.516
PM7_Energy_Gap_ev	6.522
PM7_Global_Hardness_ev	3.261
PM7_Global_Softness_ev	0.306654400490647
PM7_Chemical_Potential_ev	-7.255
PM7_Electronigativity_ev	7.255
PM7_Back_Donation_Energy_ev	-0.81525
PM7_Electrophilicity_ev	8.07038101809261
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-7-piperazin-4-ium-1-yl-imidazo[1,5-a]quinoxalin-4-amine
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)N5CC[NH2+]CC5)C
Canonical_SMILES	Cc1cccc(c1Nc1nc2cc(ccc2n2c1cnc2)N1CC[NH2+]CC1)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)/p+1/fC21H22ClN6/h23,26H/q+1
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)/p+1
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:50nCCCCCCCCCCCCCCCCCCCCCNNNN+NNClHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-1.7309,-2.005,0;-2.6004,-.5039,0;-.8611,-1.5012,0;-1.7307,-.0001,0;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;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;5.8278,-1.0631,0;6.3294,-1.9282,0;6.5112,-1.2449,0;-2.7742,-1.9792,0;4.7739,-.2474,0;-3.0971,-1.4217,0;
Duplicates	CHEMBL106822_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106822_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106822_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106822_p7.sdf