CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103567_p0 (3674)

Formula C₂₁H₂₈ClN₇

MW 413.95

InChIKey SRTKLTZQTACWKN-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 5.6407

PSA 93.68

MR 119.653

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.41509

PM7_Total_Energy_ev -4527.85697

PM7_Electronic_Energy_ev -41112.51606

PM7_Dipole_Debye 5.3701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 417.72

PM7_COSMO_Volue_cubic_ang 504.3

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -4.4435

PM7_Electronigativity_ev 4.4435

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 2.544091257569901

OPENEYE_Name ~{N}2-(4-aminocyclohexyl)-~{N}6-(3-chlorophenyl)-9-isopropyl-8-methyl-purine-2,6-diamine

SMILES c1cc(cc(c1)Cl)Nc2c3c(nc(n2)NC4CCC(CC4)N)n(c(n3)C)C(C)C

Canonical_SMILES N[C@@H]1CC[C@H](CC1)Nc1nc(Nc2cccc(c2)Cl)c2c(n1)n(C(C)C)c(n2)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)/f/h25-26H

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)/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:57nCCCCCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.3682,-4.3653,0;-2.0398,-5.4813,0;-2.7217,-3.5957,0;-1.3932,-4.7116,0;-3.024,-5.3042,0;-1.7309,-3.7649,0;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;-3.0267,-7.0542,0;0,1,0;-1.7333,-2.0149,0;-3.4767,.9986,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;-3.8009,-4.6159,0;-3.6898,-3.9824,0;-1.6071,-5.732,0;-2.212,-5.9507,0;-3.155,-3.3463,0;-2.5522,-3.1252,0;-.9591,-4.4636,0;-1.0728,-5.0955,0;-3.5164,-5.3913,0;-1.2382,-3.6793,0;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;-2.5941,-7.3049,0;-3.4601,-7.3036,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL103567_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103567_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103567_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103567_p0.sdf

Formula	C₂₁H₂₈ClN₇
MW	413.95
InChIKey	SRTKLTZQTACWKN-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	5.6407
PSA	93.68
MR	119.653
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.41509
PM7_Total_Energy_ev	-4527.85697
PM7_Electronic_Energy_ev	-41112.51606
PM7_Dipole_Debye	5.3701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	417.72
PM7_COSMO_Volue_cubic_ang	504.3
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-4.4435
PM7_Electronigativity_ev	4.4435
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	2.544091257569901
OPENEYE_Name	~{N}2-(4-aminocyclohexyl)-~{N}6-(3-chlorophenyl)-9-isopropyl-8-methyl-purine-2,6-diamine
SMILES	c1cc(cc(c1)Cl)Nc2c3c(nc(n2)NC4CCC(CC4)N)n(c(n3)C)C(C)C
Canonical_SMILES	N[C@@H]1CC[C@H](CC1)Nc1nc(Nc2cccc(c2)Cl)c2c(n1)n(C(C)C)c(n2)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)/f/h25-26H
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)/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:57nCCCCCCCCCCCCCCCCCCCCCNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.3682,-4.3653,0;-2.0398,-5.4813,0;-2.7217,-3.5957,0;-1.3932,-4.7116,0;-3.024,-5.3042,0;-1.7309,-3.7649,0;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;-3.0267,-7.0542,0;0,1,0;-1.7333,-2.0149,0;-3.4767,.9986,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;-3.8009,-4.6159,0;-3.6898,-3.9824,0;-1.6071,-5.732,0;-2.212,-5.9507,0;-3.155,-3.3463,0;-2.5522,-3.1252,0;-.9591,-4.4636,0;-1.0728,-5.0955,0;-3.5164,-5.3913,0;-1.2382,-3.6793,0;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;-2.5941,-7.3049,0;-3.4601,-7.3036,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL103567_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103567_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103567_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103567_p0.sdf