CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106447 (6791)

Formula C₂₁H₂₆ClN₅O₃

MW 431.92

InChIKey XJSVOIWTZIUMFA-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.2343

PSA 94.08

MR 119.593

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.31821

PM7_Total_Energy_ev -5014.51136

PM7_Electronic_Energy_ev -45485.38479

PM7_Dipole_Debye 8.03335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 415.27

PM7_COSMO_Volue_cubic_ang 502.69

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 2.5524085708807362

OPENEYE_Name 7-[(3-chloro-4-hydroxy-phenyl)methyl]-8-(cyclopentylamino)-1,3-diethyl-purine-2,6-dione

SMILES c1cc(c(cc1Cn2c3c(nc2NC4CCCC4)n(c(=O)n(c3=O)CC)CC)Cl)O

Canonical_SMILES CCn1c(=O)c2n(Cc3ccc(c(c3)Cl)O)c(nc2n(c1=O)CC)NC1CCCC1

InChI 1/C21H26ClN5O3/c1-3-25-18-17(19(29)26(4-2)21(25)30)27(12-13-9-10-16(28)15(22)11-13)20(24-18)23-14-7-5-6-8-14/h9-11,14,28H,3-8,12H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H26ClN5O3/c1-3-25-18-17(19(29)26(4-2)21(25)30)27(12-13-9-10-16(28)15(22)11-13)20(24-18)23-14-7-5-6-8-14/h9-11,14,28H,3-8,12H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:17,18,20,21,12,13,14,15,1,2,3,19,4,16,6,5,7,8,10,9,11,30,26,22,24,25,23,29,27,28/E:(5,6)(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s7;;;s12;s12;s13;s14s15;;;s4;s17;s18;s8d9;s7s9s19;s8s11s20;s10s11s21;s9s16;d10;d11;s5;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;s29;/rC:1.7759,2.4494,0;2.0808,3.4018,0;3.4268,1.9156,0;2.4439,1.7052,0;3.0637,3.6122,0;3.7417,2.8701,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.4839,-3.9277,0;4.4633,-4.1375,0;3.3785,-2.9319,0;4.9652,-3.2675,0;4.2929,-2.5269,0;-.0011,-4.0116,0;-1.238,.8571,0;2.1349,.7541,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;3.4178,-1.0114,0;0,1,0;-1.7333,-2.0149,0;3.3686,4.5645,0;4.7196,3.0794,0;1.2869,2.3447,0;1.7451,3.7724,0;3.7608,1.5435,0;3.4312,-4.4249,0;2.9839,-3.9277,0;4.92,-4.3411,0;4.3083,-4.6129,0;2.8894,-3.0357,0;3.2245,-2.4562,0;5.2987,-2.895,0;5.3702,-3.5608,0;4.6968,-2.2322,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;2.6104,.5996,0;1.6593,.9087,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;3.6678,-.5784,0;3.0324,4.9347,0;

Duplicates CHEMBL106447

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106447.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106447.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106447.sdf

Formula	C₂₁H₂₆ClN₅O₃
MW	431.92
InChIKey	XJSVOIWTZIUMFA-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.2343
PSA	94.08
MR	119.593
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.31821
PM7_Total_Energy_ev	-5014.51136
PM7_Electronic_Energy_ev	-45485.38479
PM7_Dipole_Debye	8.03335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	415.27
PM7_COSMO_Volue_cubic_ang	502.69
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	2.5524085708807362
OPENEYE_Name	7-[(3-chloro-4-hydroxy-phenyl)methyl]-8-(cyclopentylamino)-1,3-diethyl-purine-2,6-dione
SMILES	c1cc(c(cc1Cn2c3c(nc2NC4CCCC4)n(c(=O)n(c3=O)CC)CC)Cl)O
Canonical_SMILES	CCn1c(=O)c2n(Cc3ccc(c(c3)Cl)O)c(nc2n(c1=O)CC)NC1CCCC1
InChI	1/C21H26ClN5O3/c1-3-25-18-17(19(29)26(4-2)21(25)30)27(12-13-9-10-16(28)15(22)11-13)20(24-18)23-14-7-5-6-8-14/h9-11,14,28H,3-8,12H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H26ClN5O3/c1-3-25-18-17(19(29)26(4-2)21(25)30)27(12-13-9-10-16(28)15(22)11-13)20(24-18)23-14-7-5-6-8-14/h9-11,14,28H,3-8,12H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:17,18,20,21,12,13,14,15,1,2,3,19,4,16,6,5,7,8,10,9,11,30,26,22,24,25,23,29,27,28/E:(5,6)(7,8)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s7;;;s12;s12;s13;s14s15;;;s4;s17;s18;s8d9;s7s9s19;s8s11s20;s10s11s21;s9s16;d10;d11;s5;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;s29;/rC:1.7759,2.4494,0;2.0808,3.4018,0;3.4268,1.9156,0;2.4439,1.7052,0;3.0637,3.6122,0;3.7417,2.8701,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.4839,-3.9277,0;4.4633,-4.1375,0;3.3785,-2.9319,0;4.9652,-3.2675,0;4.2929,-2.5269,0;-.0011,-4.0116,0;-1.238,.8571,0;2.1349,.7541,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;3.4178,-1.0114,0;0,1,0;-1.7333,-2.0149,0;3.3686,4.5645,0;4.7196,3.0794,0;1.2869,2.3447,0;1.7451,3.7724,0;3.7608,1.5435,0;3.4312,-4.4249,0;2.9839,-3.9277,0;4.92,-4.3411,0;4.3083,-4.6129,0;2.8894,-3.0357,0;3.2245,-2.4562,0;5.2987,-2.895,0;5.3702,-3.5608,0;4.6968,-2.2322,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;2.6104,.5996,0;1.6593,.9087,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;3.6678,-.5784,0;3.0324,4.9347,0;
Duplicates	CHEMBL106447
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106447.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106447.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106447.sdf