CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106517 (6882)

Formula C₂₄H₃₃N₅O₂

MW 423.56

InChIKey YWXNLVHKVCCOGG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 3.9015

PSA 73.85

MR 126.981

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.05195

PM7_Total_Energy_ev -4915.68769

PM7_Electronic_Energy_ev -47630.95874

PM7_Dipole_Debye 5.93481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.268

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 440.06

PM7_COSMO_Volue_cubic_ang 536.94

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 8.268

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -4.189

PM7_Electronigativity_ev 4.189

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 2.1509832066683012

OPENEYE_Name 7-benzyl-8-(cyclohexylamino)-1-ethyl-3-isobutyl-purine-2,6-dione

SMILES c1ccc(cc1)Cn2c3c(nc2NC4CCCCC4)n(c(=O)n(c3=O)CC)CC(C)C

Canonical_SMILES CCn1c(=O)n(CC(C)C)c2c(c1=O)n(Cc1ccccc1)c(n2)NC1CCCCC1

InChI 1/C24H33N5O2/c1-4-27-22(30)20-21(29(24(27)31)15-17(2)3)26-23(25-19-13-9-6-10-14-19)28(20)16-18-11-7-5-8-12-18/h5,7-8,11-12,17,19H,4,6,9-10,13-16H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H33N5O2/c1-4-27-22(30)20-21(29(24(27)31)15-17(2)3)26-23(25-19-13-9-6-10-14-19)28(20)16-18-11-7-5-8-12-18/h5,7-8,11-12,17,19H,4,6,9-10,13-16H2,1-3H3,(H,25,26)

AuxInfo 1/1/N:18,19,20,22,1,12,2,3,13,14,4,5,15,16,23,21,24,6,17,7,8,10,9,11,29,25,28,26,27,30,31/E:(2,3)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;s12;s12;s13;s14;s15s16;;;;s6;s18;;s19s20s23;s8d9;s7s9s21;s8s11s23;s10s11s22;s9s17;d10;d11;s1;s2;s3;s4;s5;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;s24;s29;/rC:3.0652,3.6172,0;3.7365,2.8759,0;2.0864,3.4121,0;3.4258,1.9199,0;1.7758,2.4561,0;2.4439,1.7052,0;.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;-1.238,.8571,0;.9984,-4.7622,0;-.0021,-5.7616,0;2.1349,.7541,0;-1.7355,-.0104,0;-.001,-3.7616,0;-.0016,-4.7616,0;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;3.2197,4.0927,0;4.2254,2.9806,0;1.7524,3.7842,0;3.7615,1.5493,0;1.2864,2.3536,0;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;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;.9987,-4.2622,0;.9982,-5.2622,0;1.4984,-4.7624,0;-.5021,-5.7613,0;.4979,-5.7619,0;-.0024,-6.2616,0;2.6104,.5996,0;1.6593,.9087,0;-2.1692,.2383,0;-1.9842,-.4442,0;-.501,-3.7613,0;.499,-3.7619,0;-.5016,-4.7613,0;3.6678,-.5784,0;

Duplicates CHEMBL106517

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106517.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106517.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106517.sdf

Formula	C₂₄H₃₃N₅O₂
MW	423.56
InChIKey	YWXNLVHKVCCOGG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	3.9015
PSA	73.85
MR	126.981
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.05195
PM7_Total_Energy_ev	-4915.68769
PM7_Electronic_Energy_ev	-47630.95874
PM7_Dipole_Debye	5.93481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.268
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	440.06
PM7_COSMO_Volue_cubic_ang	536.94
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	8.268
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-4.189
PM7_Electronigativity_ev	4.189
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	2.1509832066683012
OPENEYE_Name	7-benzyl-8-(cyclohexylamino)-1-ethyl-3-isobutyl-purine-2,6-dione
SMILES	c1ccc(cc1)Cn2c3c(nc2NC4CCCCC4)n(c(=O)n(c3=O)CC)CC(C)C
Canonical_SMILES	CCn1c(=O)n(CC(C)C)c2c(c1=O)n(Cc1ccccc1)c(n2)NC1CCCCC1
InChI	1/C24H33N5O2/c1-4-27-22(30)20-21(29(24(27)31)15-17(2)3)26-23(25-19-13-9-6-10-14-19)28(20)16-18-11-7-5-8-12-18/h5,7-8,11-12,17,19H,4,6,9-10,13-16H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H33N5O2/c1-4-27-22(30)20-21(29(24(27)31)15-17(2)3)26-23(25-19-13-9-6-10-14-19)28(20)16-18-11-7-5-8-12-18/h5,7-8,11-12,17,19H,4,6,9-10,13-16H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:18,19,20,22,1,12,2,3,13,14,4,5,15,16,23,21,24,6,17,7,8,10,9,11,29,25,28,26,27,30,31/E:(2,3)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;s12;s12;s13;s14;s15s16;;;;s6;s18;;s19s20s23;s8d9;s7s9s21;s8s11s23;s10s11s22;s9s17;d10;d11;s1;s2;s3;s4;s5;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;s24;s29;/rC:3.0652,3.6172,0;3.7365,2.8759,0;2.0864,3.4121,0;3.4258,1.9199,0;1.7758,2.4561,0;2.4439,1.7052,0;.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;-1.238,.8571,0;.9984,-4.7622,0;-.0021,-5.7616,0;2.1349,.7541,0;-1.7355,-.0104,0;-.001,-3.7616,0;-.0016,-4.7616,0;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;3.2197,4.0927,0;4.2254,2.9806,0;1.7524,3.7842,0;3.7615,1.5493,0;1.2864,2.3536,0;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;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;.9987,-4.2622,0;.9982,-5.2622,0;1.4984,-4.7624,0;-.5021,-5.7613,0;.4979,-5.7619,0;-.0024,-6.2616,0;2.6104,.5996,0;1.6593,.9087,0;-2.1692,.2383,0;-1.9842,-.4442,0;-.501,-3.7613,0;.499,-3.7619,0;-.5016,-4.7613,0;3.6678,-.5784,0;
Duplicates	CHEMBL106517
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106517.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106517.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106517.sdf