CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197055_t1 (2539907)

Formula C₂₃H₂₂N₆O₃

MW 430.47

InChIKey LBRZMJWEEGYHOQ-JJFURXLTNA-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 -21.20923

PM7_Total_Energy_ev -5124.73313

PM7_Electronic_Energy_ev -46147.1265

PM7_Dipole_Debye 1.46957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 410.44

PM7_COSMO_Volue_cubic_ang 495.31

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 2.852608695652174

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

SMILES c1ccc(cc1)Cn2c3c(nc2Cc4[nH]c5cc(ccc5n4)O)n(c(=O)[nH]c3=O)CCC

Canonical_SMILES CCCn1c(=O)[nH]c(=O)c2c1nc(n2Cc1ccccc1)Cc1nc2c([nH]1)cc(cc2)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/h25,27H

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;s10s15;s14d16;s11d15;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;s24;s28;s32;/rC:4.6384,-4.1264,0;3.9671,-3.3851,0;5.6172,-3.9213,0;4.2778,-2.4291,0;5.9278,-2.9653,0;.868,-.4979,0;;.868,1.5137,0;5.2597,-2.2144,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;6.8356,-.0013,0;6.8356,1.0058,0;3.2858,.5022,0;5.2858,.5023,0;7.7036,-.5092,0;8.5716,1.0045,0;7.7053,4.5024,0;5.5688,-1.2633,0;4.2858,.5023,0;7.7047,3.5024,0;7.7042,2.5024,0;2.6938,1.3168,0;5.8778,1.3171,0;2.6938,-.3126,0;5.8778,-.3123,0;8.5716,-.0013,0;7.7036,1.5024,0;7.7036,-1.5092,0;9.4369,1.5057,0;-.8675,1.5033,0;4.4839,-4.6019,0;3.4782,-3.4898,0;5.9512,-4.2934,0;3.9421,-2.0585,0;6.4172,-2.8628,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;7.2053,4.5027,0;8.2053,4.5021,0;7.7056,5.0024,0;5.0932,-1.1088,0;6.0443,-1.4179,0;4.2858,1.0023,0;4.2858,.0023,0;8.2047,3.5021,0;7.2047,3.5027,0;8.2042,2.5021,0;7.2042,2.5027,0;2.8483,1.7923,0;9.0053,-.25,0;-1.2998,1.252,0;

Duplicates CHEMBL5197055_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197055_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197055_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197055_t1.sdf

Formula	C₂₃H₂₂N₆O₃
MW	430.47
InChIKey	LBRZMJWEEGYHOQ-JJFURXLTNA-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	-21.20923
PM7_Total_Energy_ev	-5124.73313
PM7_Electronic_Energy_ev	-46147.1265
PM7_Dipole_Debye	1.46957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	410.44
PM7_COSMO_Volue_cubic_ang	495.31
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	2.852608695652174
OPENEYE_Name	7-benzyl-8-[(6-hydroxy-1~{H}-benzimidazol-2-yl)methyl]-3-propyl-purine-2,6-dione
SMILES	c1ccc(cc1)Cn2c3c(nc2Cc4[nH]c5cc(ccc5n4)O)n(c(=O)[nH]c3=O)CCC
Canonical_SMILES	CCCn1c(=O)[nH]c(=O)c2c1nc(n2Cc1ccccc1)Cc1nc2c([nH]1)cc(cc2)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/h25,27H
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;s10s15;s14d16;s11d15;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;s24;s28;s32;/rC:4.6384,-4.1264,0;3.9671,-3.3851,0;5.6172,-3.9213,0;4.2778,-2.4291,0;5.9278,-2.9653,0;.868,-.4979,0;;.868,1.5137,0;5.2597,-2.2144,0;1.736,1.0058,0;1.736,-.0013,0;0,1.0058,0;6.8356,-.0013,0;6.8356,1.0058,0;3.2858,.5022,0;5.2858,.5023,0;7.7036,-.5092,0;8.5716,1.0045,0;7.7053,4.5024,0;5.5688,-1.2633,0;4.2858,.5023,0;7.7047,3.5024,0;7.7042,2.5024,0;2.6938,1.3168,0;5.8778,1.3171,0;2.6938,-.3126,0;5.8778,-.3123,0;8.5716,-.0013,0;7.7036,1.5024,0;7.7036,-1.5092,0;9.4369,1.5057,0;-.8675,1.5033,0;4.4839,-4.6019,0;3.4782,-3.4898,0;5.9512,-4.2934,0;3.9421,-2.0585,0;6.4172,-2.8628,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;7.2053,4.5027,0;8.2053,4.5021,0;7.7056,5.0024,0;5.0932,-1.1088,0;6.0443,-1.4179,0;4.2858,1.0023,0;4.2858,.0023,0;8.2047,3.5021,0;7.2047,3.5027,0;8.2042,2.5021,0;7.2042,2.5027,0;2.8483,1.7923,0;9.0053,-.25,0;-1.2998,1.252,0;
Duplicates	CHEMBL5197055_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197055_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197055_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197055_t1.sdf