CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108491 (9090)

Formula C₂₂H₂₈FN₅O₃

MW 429.49

InChIKey UIOJQKMNQRYQJJ-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 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 3.34

logP 3.1101

PSA 94.08

MR 119.348

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.11437

PM7_Total_Energy_ev -5363.22519

PM7_Electronic_Energy_ev -47804.60626

PM7_Dipole_Debye 8.1095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 429.79

PM7_COSMO_Volue_cubic_ang 508.23

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -4.3955

PM7_Electronigativity_ev 4.3955

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 2.42019544657397

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

SMILES c1cc(c(cc1Cn2c3c(nc2NC4CCCCC4)n(c(=O)n(c3=O)CC)CC)F)O

Canonical_SMILES CCn1c(=O)c2n(Cc3ccc(c(c3)F)O)c(nc2n(c1=O)CC)NC1CCCCC1

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

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

AuxInfo 1/1/N:18,19,21,22,12,13,14,15,16,1,2,3,20,4,17,6,5,7,8,10,9,11,31,27,23,25,26,24,30,28,29/E:(6,7)(8,9)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s7;;;s12;s12;s13;s14;s15s16;;;s4;s18;s19;s8d9;s7s9s20;s8s11s21;s10s11s22;s9s17;d10;d11;s5;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s30;/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;6.1834,-3.2107,0;6.0106,-2.2257,0;5.4205,-3.8573,0;5.0654,-1.8838,0;4.4753,-3.5154,0;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;6.4347,-3.643,0;6.6531,-3.0392,0;6.5106,-2.2257,0;6.0969,-1.7332,0;5.1718,-4.291,0;5.8048,-4.1772,0;5.3153,-1.4508,0;4.683,-1.5617,0;3.9753,-3.5184,0;4.3904,-4.0081,0;3.8237,-2.6998,0;-.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 CHEMBL108491

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108491.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108491.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108491.sdf

Formula	C₂₂H₂₈FN₅O₃
MW	429.49
InChIKey	UIOJQKMNQRYQJJ-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	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	3.34
logP	3.1101
PSA	94.08
MR	119.348
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.11437
PM7_Total_Energy_ev	-5363.22519
PM7_Electronic_Energy_ev	-47804.60626
PM7_Dipole_Debye	8.1095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	429.79
PM7_COSMO_Volue_cubic_ang	508.23
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-4.3955
PM7_Electronigativity_ev	4.3955
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	2.42019544657397
OPENEYE_Name	8-(cyclohexylamino)-1,3-diethyl-7-[(3-fluoro-4-hydroxy-phenyl)methyl]purine-2,6-dione
SMILES	c1cc(c(cc1Cn2c3c(nc2NC4CCCCC4)n(c(=O)n(c3=O)CC)CC)F)O
Canonical_SMILES	CCn1c(=O)c2n(Cc3ccc(c(c3)F)O)c(nc2n(c1=O)CC)NC1CCCCC1
InChI	1/C22H28FN5O3/c1-3-26-19-18(20(30)27(4-2)22(26)31)28(13-14-10-11-17(29)16(23)12-14)21(25-19)24-15-8-6-5-7-9-15/h10-12,15,29H,3-9,13H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H28FN5O3/c1-3-26-19-18(20(30)27(4-2)22(26)31)28(13-14-10-11-17(29)16(23)12-14)21(25-19)24-15-8-6-5-7-9-15/h10-12,15,29H,3-9,13H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:18,19,21,22,12,13,14,15,16,1,2,3,20,4,17,6,5,7,8,10,9,11,31,27,23,25,26,24,30,28,29/E:(6,7)(8,9)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s7;;;s12;s12;s13;s14;s15s16;;;s4;s18;s19;s8d9;s7s9s20;s8s11s21;s10s11s22;s9s17;d10;d11;s5;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s30;/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;6.1834,-3.2107,0;6.0106,-2.2257,0;5.4205,-3.8573,0;5.0654,-1.8838,0;4.4753,-3.5154,0;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;6.4347,-3.643,0;6.6531,-3.0392,0;6.5106,-2.2257,0;6.0969,-1.7332,0;5.1718,-4.291,0;5.8048,-4.1772,0;5.3153,-1.4508,0;4.683,-1.5617,0;3.9753,-3.5184,0;4.3904,-4.0081,0;3.8237,-2.6998,0;-.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	CHEMBL108491
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108491.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108491.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108491.sdf