CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106180 (6488)

Formula C₂₃H₃₀ClN₅O₃

MW 459.97

InChIKey AQXRKTBOPBHPDL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

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 4.56

logP 3.9274

PSA 83.08

MR 128.869

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.55403

PM7_Total_Energy_ev -5314.09725

PM7_Electronic_Energy_ev -50139.74767

PM7_Dipole_Debye 7.44565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.403

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 452.19

PM7_COSMO_Volue_cubic_ang 540.57

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.403

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -4.4745

PM7_Electronigativity_ev 4.4745

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 2.548192726231386

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

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

Canonical_SMILES COc1ccc(cc1Cl)Cn1c(NC2CCCCC2)nc2c1c(=O)n(CC)c(=O)n2CC

InChI 1/C23H30ClN5O3/c1-4-27-20-19(21(30)28(5-2)23(27)31)29(14-15-11-12-18(32-3)17(24)13-15)22(26-20)25-16-9-7-6-8-10-16/h11-13,16H,4-10,14H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H30ClN5O3/c1-4-27-20-19(21(30)28(5-2)23(27)31)29(14-15-11-12-18(32-3)17(24)13-15)22(26-20)25-16-9-7-6-8-10-16/h11-13,16H,4-10,14H2,1-3H3,(H,25,26)

AuxInfo 1/1/N:18,19,20,22,23,12,13,14,15,16,1,2,3,21,4,17,6,5,7,8,10,9,11,32,28,24,26,27,25,29,30,31/E:(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s7;;;s12;s12;s13;s14;s15s16;;;;s4;s18;s19;s8d9;s7s9s21;s8s11s22;s10s11s23;s9s17;d10;d11;s5s20;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;/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;2.6962,5.3048,0;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;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;2.3261,4.9686,0;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 CHEMBL106180

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106180.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106180.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106180.sdf

Formula	C₂₃H₃₀ClN₅O₃
MW	459.97
InChIKey	AQXRKTBOPBHPDL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
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	4.56
logP	3.9274
PSA	83.08
MR	128.869
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.55403
PM7_Total_Energy_ev	-5314.09725
PM7_Electronic_Energy_ev	-50139.74767
PM7_Dipole_Debye	7.44565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.403
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	452.19
PM7_COSMO_Volue_cubic_ang	540.57
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.403
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-4.4745
PM7_Electronigativity_ev	4.4745
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	2.548192726231386
OPENEYE_Name	7-[(3-chloro-4-methoxy-phenyl)methyl]-8-(cyclohexylamino)-1,3-diethyl-purine-2,6-dione
SMILES	c1cc(c(cc1Cn2c3c(nc2NC4CCCCC4)n(c(=O)n(c3=O)CC)CC)Cl)OC
Canonical_SMILES	COc1ccc(cc1Cl)Cn1c(NC2CCCCC2)nc2c1c(=O)n(CC)c(=O)n2CC
InChI	1/C23H30ClN5O3/c1-4-27-20-19(21(30)28(5-2)23(27)31)29(14-15-11-12-18(32-3)17(24)13-15)22(26-20)25-16-9-7-6-8-10-16/h11-13,16H,4-10,14H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H30ClN5O3/c1-4-27-20-19(21(30)28(5-2)23(27)31)29(14-15-11-12-18(32-3)17(24)13-15)22(26-20)25-16-9-7-6-8-10-16/h11-13,16H,4-10,14H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:18,19,20,22,23,12,13,14,15,16,1,2,3,21,4,17,6,5,7,8,10,9,11,32,28,24,26,27,25,29,30,31/E:(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;;s7;;;s12;s12;s13;s14;s15s16;;;;s4;s18;s19;s8d9;s7s9s21;s8s11s22;s10s11s23;s9s17;d10;d11;s5s20;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s28;/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;2.6962,5.3048,0;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;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;2.3261,4.9686,0;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	CHEMBL106180
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106180.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106180.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106180.sdf