CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197055_t0 (2539906)

Formula C₂₃H₂₂N₆O₃

MW 430.47

InChIKey LBRZMJWEEGYHOQ-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 2.5173

PSA 121.59

MR 122.366

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.17935

PM7_Total_Energy_ev -5124.691

PM7_Electronic_Energy_ev -46076.69826

PM7_Dipole_Debye 1.53502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 410.59

PM7_COSMO_Volue_cubic_ang 497.89

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -4.853

PM7_Electronigativity_ev 4.853

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 2.864462296278278

OPENEYE_Name 7-benzyl-8-[(5-hydroxy-1~{H}-benzimidazol-2-yl)methyl]-3-propyl-purine-2,6-dione

SMILES c1ccc(cc1)Cn2c3c(nc2Cc4nc5cc(ccc5[nH]4)O)n(c(=O)[nH]c3=O)CCC

Canonical_SMILES CCCn1c(=O)[nH]c(=O)c2c1nc(n2Cc1ccccc1)Cc1nc2c([nH]1)ccc(c2)O

InChI 1/C23H22N6O3/c1-2-10-28-21-20(22(31)27-23(28)32)29(13-14-6-4-3-5-7-14)19(26-21)12-18-24-16-9-8-15(30)11-17(16)25-18/h3-9,11,30H,2,10,12-13H2,1H3,(H,24,25)(H,27,31,32)/f/h24,27H

InChI_3D 1S/C23H22N6O3/c1-2-10-28-21-20(22(31)27-23(28)32)29(13-14-6-4-3-5-7-14)19(26-21)12-18-24-16-9-8-15(30)11-17(16)25-18/h3-9,11,30H,2,10,12-13H2,1H3,(H,24,25)(H,27,31,32)

AuxInfo 1/1/N:19,22,1,2,3,4,5,7,6,23,8,21,20,9,12,11,10,15,16,13,14,17,18,26,24,25,28,29,27,32,30,31/E:(4,5)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;d13;;;s13;;;s9;s15s16;s19;s22;s10d15;s14d16;s11s15;s13s16s20;s17s18;s14s18s23;d17;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s32;/rC:4.6378,4.1251,0;3.9667,3.3838,0;5.6167,3.9202,0;4.2774,2.4278,0;5.9274,2.9642,0;.868,.5079,0;;.868,-1.5037,0;5.2594,2.2132,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;6.8355,.0003,0;6.8357,-1.0068,0;3.2858,-.5036,0;5.2858,-.5035,0;7.7035,.5083,0;8.5717,-1.0053,0;7.7058,-4.5033,0;5.5685,1.2622,0;4.2858,-.5035,0;7.7051,-3.5033,0;7.7044,-2.5033,0;2.6938,-1.3184,0;5.8779,-1.3182,0;2.6938,.311,0;5.8777,.3112,0;8.5715,.0005,0;7.7037,-1.5033,0;7.7034,1.5083,0;9.437,-1.5064,0;-.8653,-1.507,0;4.4833,4.6006,0;3.4777,3.4884,0;5.9506,4.2923,0;3.9418,2.0572,0;6.4168,2.8618,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;7.2058,-4.5036,0;8.2058,-4.503,0;7.7061,-5.0033,0;5.093,1.1076,0;6.044,1.4168,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.2051,-3.503,0;7.2051,-3.5036,0;8.2044,-2.503,0;7.2044,-2.5036,0;2.8483,.7865,0;9.0052,.2493,0;-.8646,-2.007,0;

Duplicates CHEMBL5197055_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197055_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197055_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197055_t0.sdf

Formula	C₂₃H₂₂N₆O₃
MW	430.47
InChIKey	LBRZMJWEEGYHOQ-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	2.5173
PSA	121.59
MR	122.366
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.17935
PM7_Total_Energy_ev	-5124.691
PM7_Electronic_Energy_ev	-46076.69826
PM7_Dipole_Debye	1.53502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	410.59
PM7_COSMO_Volue_cubic_ang	497.89
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-4.853
PM7_Electronigativity_ev	4.853
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	2.864462296278278
OPENEYE_Name	7-benzyl-8-[(5-hydroxy-1~{H}-benzimidazol-2-yl)methyl]-3-propyl-purine-2,6-dione
SMILES	c1ccc(cc1)Cn2c3c(nc2Cc4nc5cc(ccc5[nH]4)O)n(c(=O)[nH]c3=O)CCC
Canonical_SMILES	CCCn1c(=O)[nH]c(=O)c2c1nc(n2Cc1ccccc1)Cc1nc2c([nH]1)ccc(c2)O
InChI	1/C23H22N6O3/c1-2-10-28-21-20(22(31)27-23(28)32)29(13-14-6-4-3-5-7-14)19(26-21)12-18-24-16-9-8-15(30)11-17(16)25-18/h3-9,11,30H,2,10,12-13H2,1H3,(H,24,25)(H,27,31,32)/f/h24,27H
InChI_3D	1S/C23H22N6O3/c1-2-10-28-21-20(22(31)27-23(28)32)29(13-14-6-4-3-5-7-14)19(26-21)12-18-24-16-9-8-15(30)11-17(16)25-18/h3-9,11,30H,2,10,12-13H2,1H3,(H,24,25)(H,27,31,32)
AuxInfo	1/1/N:19,22,1,2,3,4,5,7,6,23,8,21,20,9,12,11,10,15,16,13,14,17,18,26,24,25,28,29,27,32,30,31/E:(4,5)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;d13;;;s13;;;s9;s15s16;s19;s22;s10d15;s14d16;s11s15;s13s16s20;s17s18;s14s18s23;d17;d18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s32;/rC:4.6378,4.1251,0;3.9667,3.3838,0;5.6167,3.9202,0;4.2774,2.4278,0;5.9274,2.9642,0;.868,.5079,0;;.868,-1.5037,0;5.2594,2.2132,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;6.8355,.0003,0;6.8357,-1.0068,0;3.2858,-.5036,0;5.2858,-.5035,0;7.7035,.5083,0;8.5717,-1.0053,0;7.7058,-4.5033,0;5.5685,1.2622,0;4.2858,-.5035,0;7.7051,-3.5033,0;7.7044,-2.5033,0;2.6938,-1.3184,0;5.8779,-1.3182,0;2.6938,.311,0;5.8777,.3112,0;8.5715,.0005,0;7.7037,-1.5033,0;7.7034,1.5083,0;9.437,-1.5064,0;-.8653,-1.507,0;4.4833,4.6006,0;3.4777,3.4884,0;5.9506,4.2923,0;3.9418,2.0572,0;6.4168,2.8618,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;7.2058,-4.5036,0;8.2058,-4.503,0;7.7061,-5.0033,0;5.093,1.1076,0;6.044,1.4168,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.2051,-3.503,0;7.2051,-3.5036,0;8.2044,-2.503,0;7.2044,-2.5036,0;2.8483,.7865,0;9.0052,.2493,0;-.8646,-2.007,0;
Duplicates	CHEMBL5197055_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197055_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197055_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197055_t0.sdf