CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110932_p7 (11838)

Formula C₂₁H₂₄ClN₆

MW 395.91

InChIKey SVKNMLIWRMWYEZ-APMITCKINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 3.2903

PSA 58.69

MR 117.893

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 255.91789

PM7_Total_Energy_ev -4279.32765

PM7_Electronic_Energy_ev -36331.58551

PM7_Dipole_Debye 31.22374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.286

PM7_LUMO_Energy_ev -4.446

PM7_COSMO_Area_square_ang 416.38

PM7_COSMO_Volue_cubic_ang 476.16

PM7_Electron_Affinity_ev 4.446

PM7_Ionization_Energy_ev 10.286

PM7_Energy_Gap_ev 5.84

PM7_Global_Hardness_ev 2.92

PM7_Global_Softness_ev 0.3424657534246575

PM7_Chemical_Potential_ev -7.366

PM7_Electronigativity_ev 7.366

PM7_Back_Donation_Energy_ev -0.73

PM7_Electrophilicity_ev 9.290745890410959

OPENEYE_Name 2-[[4-(2-chloro-6-methyl-anilino)imidazo[1,5-a]quinoxalin-7-yl]amino]ethyl-dimethyl-ammonium

SMILES c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)NCC[NH+](C)C)C

Canonical_SMILES C[NH+](CCNc1ccc2c(c1)nc(c1n2cnc1)Nc1c(C)cccc1Cl)C

InChI 1/C21H23ClN6/c1-14-5-4-6-16(22)20(14)26-21-19-12-23-13-28(19)18-8-7-15(11-17(18)25-21)24-9-10-27(2)3/h4-8,11-13,24H,9-10H2,1-3H3,(H,25,26)/p+1/fC21H24ClN6/h26-27H/q+1

InChI_3D 1S/C21H23ClN6/c1-14-5-4-6-16(22)20(14)26-21-19-12-23-13-28(19)18-8-7-15(11-17(18)25-21)24-9-10-27(2)3/h4-8,11-13,24H,9-10H2,1-3H3,(H,25,26)/p+1

AuxInfo 1/1/N:17,18,19,1,2,5,4,3,20,21,6,7,8,9,12,14,10,11,15,13,16,28,22,26,23,25,27,24/E:(2,3)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s6;s3d10;s4d6;d9;d5s13;d7;s15;s9;;;;s20;s7d8;s10d16;s8s11s15;s13s16;s12s20;s18s19s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;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;-2.9667,1.8618,0;-4.3323,1.4938,0;-1.732,-.0025,0;-2.5988,.4963,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-3.4655,.9951,0;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;-3.4001,2.1112,0;-2.5334,1.6124,0;-2.7174,2.2952,0;-4.0829,1.9272,0;-4.5816,1.0605,0;-4.7656,1.7432,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.3494,.9297,0;-2.8482,.0629,0;4.7739,-.2474,0;-.8646,-1.0012,0;-3.7149,.5617,0;

Duplicates CHEMBL110932_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110932_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110932_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110932_p7.sdf

Formula	C₂₁H₂₄ClN₆
MW	395.91
InChIKey	SVKNMLIWRMWYEZ-APMITCKINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	3.2903
PSA	58.69
MR	117.893
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	255.91789
PM7_Total_Energy_ev	-4279.32765
PM7_Electronic_Energy_ev	-36331.58551
PM7_Dipole_Debye	31.22374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.286
PM7_LUMO_Energy_ev	-4.446
PM7_COSMO_Area_square_ang	416.38
PM7_COSMO_Volue_cubic_ang	476.16
PM7_Electron_Affinity_ev	4.446
PM7_Ionization_Energy_ev	10.286
PM7_Energy_Gap_ev	5.84
PM7_Global_Hardness_ev	2.92
PM7_Global_Softness_ev	0.3424657534246575
PM7_Chemical_Potential_ev	-7.366
PM7_Electronigativity_ev	7.366
PM7_Back_Donation_Energy_ev	-0.73
PM7_Electrophilicity_ev	9.290745890410959
OPENEYE_Name	2-[[4-(2-chloro-6-methyl-anilino)imidazo[1,5-a]quinoxalin-7-yl]amino]ethyl-dimethyl-ammonium
SMILES	c1cc(c(c(c1)Cl)Nc2c3cncn3c4ccc(cc4n2)NCC[NH+](C)C)C
Canonical_SMILES	C[NH+](CCNc1ccc2c(c1)nc(c1n2cnc1)Nc1c(C)cccc1Cl)C
InChI	1/C21H23ClN6/c1-14-5-4-6-16(22)20(14)26-21-19-12-23-13-28(19)18-8-7-15(11-17(18)25-21)24-9-10-27(2)3/h4-8,11-13,24H,9-10H2,1-3H3,(H,25,26)/p+1/fC21H24ClN6/h26-27H/q+1
InChI_3D	1S/C21H23ClN6/c1-14-5-4-6-16(22)20(14)26-21-19-12-23-13-28(19)18-8-7-15(11-17(18)25-21)24-9-10-27(2)3/h4-8,11-13,24H,9-10H2,1-3H3,(H,25,26)/p+1
AuxInfo	1/1/N:17,18,19,1,2,5,4,3,20,21,6,7,8,9,12,14,10,11,15,13,16,28,22,26,23,25,27,24/E:(2,3)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNN+ClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s2;s6;s3d10;s4d6;d9;d5s13;d7;s15;s9;;;;s20;s7d8;s10d16;s8s11s15;s13s16;s12s20;s18s19s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s25;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;-2.9667,1.8618,0;-4.3323,1.4938,0;-1.732,-.0025,0;-2.5988,.4963,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.341,-.4975,0;-.8653,-.5012,0;-3.4655,.9951,0;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;-3.4001,2.1112,0;-2.5334,1.6124,0;-2.7174,2.2952,0;-4.0829,1.9272,0;-4.5816,1.0605,0;-4.7656,1.7432,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.3494,.9297,0;-2.8482,.0629,0;4.7739,-.2474,0;-.8646,-1.0012,0;-3.7149,.5617,0;
Duplicates	CHEMBL110932_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110932_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110932_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110932_p7.sdf