CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108844 (9468)

Formula C₂₂H₂₈FN₅O₃

MW 429.49

InChIKey GNRVXAHTANFKEJ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.023

PSA 83.08

MR 119.01

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.34233

PM7_Total_Energy_ev -5362.67526

PM7_Electronic_Energy_ev -48297.75381

PM7_Dipole_Debye 8.34527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.32

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 422.13

PM7_COSMO_Volue_cubic_ang 509.9

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 8.32

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 2.3145700573423085

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

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

Canonical_SMILES COc1ccc(cc1F)Cn1c(NC2CCCC2)nc2c1c(=O)n(CC)c(=O)n2CC

InChI 1/C22H28FN5O3/c1-4-26-19-18(20(29)27(5-2)22(26)30)28(21(25-19)24-15-8-6-7-9-15)13-14-10-11-17(31-3)16(23)12-14/h10-12,15H,4-9,13H2,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H28FN5O3/c1-4-26-19-18(20(29)27(5-2)22(26)30)28(21(25-19)24-15-8-6-7-9-15)13-14-10-11-17(31-3)16(23)12-14/h10-12,15H,4-9,13H2,1-3H3,(H,24,25)

AuxInfo 1/1/N:17,18,19,21,22,12,13,14,15,1,2,3,20,4,16,6,5,7,8,10,9,11,31,27,23,25,26,24,28,29,30/E:(6,7)(8,9)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s7;;;s12;s12;s13;s14s15;;;;s4;s17;s18;s8d9;s7s9s20;s8s11s21;s10s11s22;s9s16;d10;d11;s5s19;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;/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;2.6962,5.3048,0;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;2.3261,4.9686,0;3.0663,5.6409,0;2.36,5.6749,0;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;

Duplicates CHEMBL108844

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108844.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108844.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108844.sdf

Formula	C₂₂H₂₈FN₅O₃
MW	429.49
InChIKey	GNRVXAHTANFKEJ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.023
PSA	83.08
MR	119.01
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.34233
PM7_Total_Energy_ev	-5362.67526
PM7_Electronic_Energy_ev	-48297.75381
PM7_Dipole_Debye	8.34527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.32
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	422.13
PM7_COSMO_Volue_cubic_ang	509.9
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	8.32
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	2.3145700573423085
OPENEYE_Name	8-(cyclopentylamino)-1,3-diethyl-7-[(3-fluoro-4-methoxy-phenyl)methyl]purine-2,6-dione
SMILES	c1cc(c(cc1Cn2c3c(nc2NC4CCCC4)n(c(=O)n(c3=O)CC)CC)F)OC
Canonical_SMILES	COc1ccc(cc1F)Cn1c(NC2CCCC2)nc2c1c(=O)n(CC)c(=O)n2CC
InChI	1/C22H28FN5O3/c1-4-26-19-18(20(29)27(5-2)22(26)30)28(21(25-19)24-15-8-6-7-9-15)13-14-10-11-17(31-3)16(23)12-14/h10-12,15H,4-9,13H2,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H28FN5O3/c1-4-26-19-18(20(29)27(5-2)22(26)30)28(21(25-19)24-15-8-6-7-9-15)13-14-10-11-17(31-3)16(23)12-14/h10-12,15H,4-9,13H2,1-3H3,(H,24,25)
AuxInfo	1/1/N:17,18,19,21,22,12,13,14,15,1,2,3,20,4,16,6,5,7,8,10,9,11,31,27,23,25,26,24,28,29,30/E:(6,7)(8,9)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s7;;;s12;s12;s13;s14s15;;;;s4;s17;s18;s8d9;s7s9s20;s8s11s21;s10s11s22;s9s16;d10;d11;s5s19;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;/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;2.6962,5.3048,0;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;2.3261,4.9686,0;3.0663,5.6409,0;2.36,5.6749,0;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;
Duplicates	CHEMBL108844
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108844.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108844.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108844.sdf