CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103567_p7 (3675)

Formula C₂₁H₂₉ClN₇

MW 414.96

InChIKey SRTKLTZQTACWKN-LZTDNFINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.2236

PSA 95.3

MR 120.91

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.39538

PM7_Total_Energy_ev -4534.95842

PM7_Electronic_Energy_ev -41715.2926

PM7_Dipole_Debye 20.93679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.352

PM7_LUMO_Energy_ev -3.494

PM7_COSMO_Area_square_ang 415.94

PM7_COSMO_Volue_cubic_ang 504.88

PM7_Electron_Affinity_ev 3.494

PM7_Ionization_Energy_ev 10.352

PM7_Energy_Gap_ev 6.858

PM7_Global_Hardness_ev 3.429

PM7_Global_Softness_ev 0.2916302128900554

PM7_Chemical_Potential_ev -6.923

PM7_Electronigativity_ev 6.923

PM7_Back_Donation_Energy_ev -0.85725

PM7_Electrophilicity_ev 6.98861606882473

OPENEYE_Name [4-[[6-(3-chloroanilino)-9-isopropyl-8-methyl-purin-2-yl]amino]cyclohexyl]ammonium

SMILES c1cc(cc(c1)Cl)Nc2c3c(nc(n2)NC4CCC(CC4)[NH3+])n(c(n3)C)C(C)C

Canonical_SMILES Clc1cccc(c1)Nc1nc(N[C@@H]2CC[C@H](CC2)[NH3+])nc2c1nc(n2C(C)C)C

InChI 1/C21H28ClN7/c1-12(2)29-13(3)24-18-19(25-17-6-4-5-14(22)11-17)27-21(28-20(18)29)26-16-9-7-15(23)8-10-16/h4-6,11-12,15-16H,7-10,23H2,1-3H3,(H2,25,26,27,28)/p+1/fC21H29ClN7/h23,25-26H/q+1

InChI_3D 1S/C21H28ClN7/c1-12(2)29-13(3)24-18-19(25-17-6-4-5-14(22)11-17)27-21(28-20(18)29)26-16-9-7-15(23)8-10-16/h4-6,11-12,15-16H,7-10,23H2,1-3H3,(H2,25,26,27,28)/p+1/t15-,16-

AuxInfo 1/1/N:19,20,18,1,3,2,12,13,14,15,4,21,10,7,16,17,6,5,9,8,11,29,26,22,27,28,24,23,25/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNN+NNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;;;s12;s13;s12s13;s14s15;s10;;;s19s20;s5d10;s8d11;d9s11;s8s10s21;s16;s6s9;s11s17;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s26;s26;s27;s28;s26;/rC:-1.7313,3.0038,0;-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;.868,-.5079,0;-.866,1.5,0;-2.61,1.4974,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;-4.5845,-3.0136,0;-4.8916,-1.306,0;-3.5952,-2.8357,0;-3.9022,-1.1281,0;-5.2277,-2.2478,0;-3.249,-1.892,0;4.1678,-1.0114,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-6.747,-1.3794,0;0,1,0;-2.3823,-2.3908,0;-3.4767,.9986,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;-5.0172,-3.2642,0;-4.4124,-3.483,0;-4.8937,-.806,0;-5.3844,-1.2217,0;-3.5945,-3.3357,0;-3.1029,-2.9228,0;-3.4711,-.8749,0;-4.0758,-.6591,0;-5.5482,-2.6316,0;-2.9297,-1.5073,0;4.1678,-.5114,0;4.1678,-1.5114,0;4.6678,-1.0114,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;2.2893,-3.2529,0;-6.4989,-.9453,0;-6.9952,-1.8135,0;.433,1.25,0;-2.3816,-2.8908,0;-7.1811,-1.1313,0;

Duplicates CHEMBL103567_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103567_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103567_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103567_p7.sdf

Formula	C₂₁H₂₉ClN₇
MW	414.96
InChIKey	SRTKLTZQTACWKN-LZTDNFINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.2236
PSA	95.3
MR	120.91
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.39538
PM7_Total_Energy_ev	-4534.95842
PM7_Electronic_Energy_ev	-41715.2926
PM7_Dipole_Debye	20.93679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.352
PM7_LUMO_Energy_ev	-3.494
PM7_COSMO_Area_square_ang	415.94
PM7_COSMO_Volue_cubic_ang	504.88
PM7_Electron_Affinity_ev	3.494
PM7_Ionization_Energy_ev	10.352
PM7_Energy_Gap_ev	6.858
PM7_Global_Hardness_ev	3.429
PM7_Global_Softness_ev	0.2916302128900554
PM7_Chemical_Potential_ev	-6.923
PM7_Electronigativity_ev	6.923
PM7_Back_Donation_Energy_ev	-0.85725
PM7_Electrophilicity_ev	6.98861606882473
OPENEYE_Name	[4-[[6-(3-chloroanilino)-9-isopropyl-8-methyl-purin-2-yl]amino]cyclohexyl]ammonium
SMILES	c1cc(cc(c1)Cl)Nc2c3c(nc(n2)NC4CCC(CC4)[NH3+])n(c(n3)C)C(C)C
Canonical_SMILES	Clc1cccc(c1)Nc1nc(N[C@@H]2CC[C@H](CC2)[NH3+])nc2c1nc(n2C(C)C)C
InChI	1/C21H28ClN7/c1-12(2)29-13(3)24-18-19(25-17-6-4-5-14(22)11-17)27-21(28-20(18)29)26-16-9-7-15(23)8-10-16/h4-6,11-12,15-16H,7-10,23H2,1-3H3,(H2,25,26,27,28)/p+1/fC21H29ClN7/h23,25-26H/q+1
InChI_3D	1S/C21H28ClN7/c1-12(2)29-13(3)24-18-19(25-17-6-4-5-14(22)11-17)27-21(28-20(18)29)26-16-9-7-15(23)8-10-16/h4-6,11-12,15-16H,7-10,23H2,1-3H3,(H2,25,26,27,28)/p+1/t15-,16-
AuxInfo	1/1/N:19,20,18,1,3,2,12,13,14,15,4,21,10,7,16,17,6,5,9,8,11,29,26,22,27,28,24,23,25/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNN+NNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s5;;;;;s12;s13;s12s13;s14s15;s10;;;s19s20;s5d10;s8d11;d9s11;s8s10s21;s16;s6s9;s11s17;s7;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s26;s26;s27;s28;s26;/rC:-1.7313,3.0038,0;-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;.868,-.5079,0;-.866,1.5,0;-2.61,1.4974,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;-4.5845,-3.0136,0;-4.8916,-1.306,0;-3.5952,-2.8357,0;-3.9022,-1.1281,0;-5.2277,-2.2478,0;-3.249,-1.892,0;4.1678,-1.0114,0;1.1837,-3.0863,0;3.0858,-2.4684,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-6.747,-1.3794,0;0,1,0;-2.3823,-2.3908,0;-3.4767,.9986,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;-5.0172,-3.2642,0;-4.4124,-3.483,0;-4.8937,-.806,0;-5.3844,-1.2217,0;-3.5945,-3.3357,0;-3.1029,-2.9228,0;-3.4711,-.8749,0;-4.0758,-.6591,0;-5.5482,-2.6316,0;-2.9297,-1.5073,0;4.1678,-.5114,0;4.1678,-1.5114,0;4.6678,-1.0114,0;1.3382,-3.5619,0;1.0292,-2.6108,0;.7082,-3.2408,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;2.2893,-3.2529,0;-6.4989,-.9453,0;-6.9952,-1.8135,0;.433,1.25,0;-2.3816,-2.8908,0;-7.1811,-1.1313,0;
Duplicates	CHEMBL103567_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103567_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103567_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103567_p7.sdf