CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195028 (2537691)

Formula C₂₄H₂₂N₆O₃

MW 442.48

InChIKey WMJNJQJDGIXMGV-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.583

PSA 116.23

MR 126.189

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.0696

PM7_Total_Energy_ev -5246.22264

PM7_Electronic_Energy_ev -42754.268

PM7_Dipole_Debye 5.09112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -1.522

PM7_COSMO_Area_square_ang 464.55

PM7_COSMO_Volue_cubic_ang 515.8

PM7_Electron_Affinity_ev 1.522

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 3.655456834780212

OPENEYE_Name 2-[4-(2-amino-6-benzyloxy-purin-9-yl)butyl]isoindoline-1,3-dione

SMILES c1ccc(cc1)COc2c3c(nc(n2)N)n(cn3)CCCCN4C(=O)c5ccccc5C4=O

Canonical_SMILES Nc1nc(OCc2ccccc2)c2c(n1)n(CCCCN1C(=O)c3c(C1=O)cccc3)cn2

InChI 1/C24H22N6O3/c25-24-27-20-19(21(28-24)33-14-16-8-2-1-3-9-16)26-15-29(20)12-6-7-13-30-22(31)17-10-4-5-11-18(17)23(30)32/h1-5,8-11,15H,6-7,12-14H2,(H2,25,27,28)/f/h25H2

InChI_3D 1S/C24H22N6O3/c25-24-27-20-19(21(28-24)33-14-16-8-2-1-3-9-16)26-15-29(20)12-6-7-13-30-22(31)17-10-4-5-11-18(17)23(30)32/h1-5,8-11,15H,6-7,12-14H2,(H2,25,27,28)

AuxInfo 1/1/N:1,4,5,2,3,21,22,8,9,6,7,23,24,20,10,13,11,12,14,15,16,18,19,17,30,25,26,27,28,29,31,32,33/E:(2,3)(4,5)(8,9)(10,11)(17,18)(22,23)(31,32)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d7s11;d8s9;;d14;s14;;s11;s12;s13;;s21;s21;s22;d10s14;s15d17;d16s17;s10s15s23;s18s19s24;s17;d18;d19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;/rC:14.5183,-4.0498,0;;0,-1.0058,0;14.7291,-3.0722,0;13.5681,-4.3616,0;.868,.5079,0;.868,-1.5037,0;13.982,-2.3996,0;12.8211,-3.689,0;8.8778,.3115,0;1.736,0,0;1.736,-1.0071,0;13.0243,-2.7046,0;9.8357,-1.0068,0;8.8778,-1.318,0;10.5869,-1.6754,0;9.4156,-2.9687,0;2.6938,.311,0;2.6938,-1.3184,0;12.2811,-2.0355,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;4.2858,-.5035,0;9.8354,.0002,0;8.6738,-2.297,0;10.3721,-2.6578,0;8.2858,-.5033,0;3.2858,-.5036,0;9.2063,-3.9465,0;3.0029,1.262,0;3.0028,-2.2695,0;11.538,-1.3663,0;14.8899,-4.3843,0;-.4337,.2487,0;-.4327,-1.2564,0;15.2048,-2.9184,0;13.4649,-4.8508,0;.868,1.0079,0;.8677,-2.0037,0;14.0874,-1.9108,0;12.3461,-3.8449,0;8.7233,.787,0;12.6157,-1.6639,0;11.9466,-2.407,0;6.2858,-1.0034,0;6.2858,-.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;7.2858,-1.0034,0;7.2858,-.0034,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.7305,-4.1004,0;9.5774,-4.2816,0;

Duplicates CHEMBL5195028

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195028.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195028.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195028.sdf

Formula	C₂₄H₂₂N₆O₃
MW	442.48
InChIKey	WMJNJQJDGIXMGV-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.583
PSA	116.23
MR	126.189
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.0696
PM7_Total_Energy_ev	-5246.22264
PM7_Electronic_Energy_ev	-42754.268
PM7_Dipole_Debye	5.09112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-1.522
PM7_COSMO_Area_square_ang	464.55
PM7_COSMO_Volue_cubic_ang	515.8
PM7_Electron_Affinity_ev	1.522
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	3.655456834780212
OPENEYE_Name	2-[4-(2-amino-6-benzyloxy-purin-9-yl)butyl]isoindoline-1,3-dione
SMILES	c1ccc(cc1)COc2c3c(nc(n2)N)n(cn3)CCCCN4C(=O)c5ccccc5C4=O
Canonical_SMILES	Nc1nc(OCc2ccccc2)c2c(n1)n(CCCCN1C(=O)c3c(C1=O)cccc3)cn2
InChI	1/C24H22N6O3/c25-24-27-20-19(21(28-24)33-14-16-8-2-1-3-9-16)26-15-29(20)12-6-7-13-30-22(31)17-10-4-5-11-18(17)23(30)32/h1-5,8-11,15H,6-7,12-14H2,(H2,25,27,28)/f/h25H2
InChI_3D	1S/C24H22N6O3/c25-24-27-20-19(21(28-24)33-14-16-8-2-1-3-9-16)26-15-29(20)12-6-7-13-30-22(31)17-10-4-5-11-18(17)23(30)32/h1-5,8-11,15H,6-7,12-14H2,(H2,25,27,28)
AuxInfo	1/1/N:1,4,5,2,3,21,22,8,9,6,7,23,24,20,10,13,11,12,14,15,16,18,19,17,30,25,26,27,28,29,31,32,33/E:(2,3)(4,5)(8,9)(10,11)(17,18)(22,23)(31,32)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d7s11;d8s9;;d14;s14;;s11;s12;s13;;s21;s21;s22;d10s14;s15d17;d16s17;s10s15s23;s18s19s24;s17;d18;d19;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;/rC:14.5183,-4.0498,0;;0,-1.0058,0;14.7291,-3.0722,0;13.5681,-4.3616,0;.868,.5079,0;.868,-1.5037,0;13.982,-2.3996,0;12.8211,-3.689,0;8.8778,.3115,0;1.736,0,0;1.736,-1.0071,0;13.0243,-2.7046,0;9.8357,-1.0068,0;8.8778,-1.318,0;10.5869,-1.6754,0;9.4156,-2.9687,0;2.6938,.311,0;2.6938,-1.3184,0;12.2811,-2.0355,0;6.2858,-.5034,0;5.2858,-.5035,0;7.2858,-.5034,0;4.2858,-.5035,0;9.8354,.0002,0;8.6738,-2.297,0;10.3721,-2.6578,0;8.2858,-.5033,0;3.2858,-.5036,0;9.2063,-3.9465,0;3.0029,1.262,0;3.0028,-2.2695,0;11.538,-1.3663,0;14.8899,-4.3843,0;-.4337,.2487,0;-.4327,-1.2564,0;15.2048,-2.9184,0;13.4649,-4.8508,0;.868,1.0079,0;.8677,-2.0037,0;14.0874,-1.9108,0;12.3461,-3.8449,0;8.7233,.787,0;12.6157,-1.6639,0;11.9466,-2.407,0;6.2858,-1.0034,0;6.2858,-.0034,0;5.2858,-1.0035,0;5.2858,-.0035,0;7.2858,-1.0034,0;7.2858,-.0034,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.7305,-4.1004,0;9.5774,-4.2816,0;
Duplicates	CHEMBL5195028
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195028.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195028.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195028.sdf