CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191481 (2533813)

Formula C₂₃H₂₀N₆O₄

MW 444.45

InChIKey DKITUBGXJSKLQY-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 2.1503

PSA 119.82

MR 121.599

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.88793

PM7_Total_Energy_ev -5391.97632

PM7_Electronic_Energy_ev -47950.80967

PM7_Dipole_Debye 1.93096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 408.03

PM7_COSMO_Volue_cubic_ang 491

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 2.8380869511593487

OPENEYE_Name 7-benzyl-8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-ethyl-purine-2,6-dione

SMILES c1ccc(cc1)Cn2c3c(nc2Cc4nc5cc6c(cc5[nH]4)OCO6)n(c(=O)[nH]c3=O)CC

Canonical_SMILES CCn1c(=O)[nH]c(=O)c2c1nc(n2Cc1ccccc1)Cc1[nH]c2c(n1)cc1c(c2)OCO1

InChI 1/C23H20N6O4/c1-2-28-21-20(22(30)27-23(28)31)29(11-13-6-4-3-5-7-13)19(26-21)10-18-24-14-8-16-17(33-12-32-16)9-15(14)25-18/h3-9H,2,10-12H2,1H3,(H,24,25)(H,27,30,31)/f/h24,27H

InChI_3D 1S/C23H20N6O4/c1-2-28-21-20(22(30)27-23(28)31)29(11-13-6-4-3-5-7-13)19(26-21)10-18-24-14-8-16-17(33-12-32-16)9-15(14)25-18/h3-9H,2,10-12H2,1H3,(H,24,25)(H,27,30,31)

AuxInfo 1/1/N:20,23,1,2,3,4,5,6,7,22,21,19,8,9,10,11,12,15,16,13,14,17,18,24,26,25,28,29,27,30,31,32,33/E:(4,5)(6,7)(8,9)(14,15)(16,17)(24,25)(32,33)/F:20,23,1,2,3,4,5,7,6,22,21,19,8,10,9,12,11,15,16,13,14,17,18,26,24,25,28,29,27,30,31,33,32/E:(4,5)(6,7)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;;d13;;;s13;;;;s8;s15s16;s20;s9d15;s14d16;s10s15;s13s16s21;s17s18;s14s18s23;d17;d18;s11s19;s12s19;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;/rC:1.3524,4.6286,0;.6812,3.8873,0;2.3312,4.4236,0;.9919,2.9314,0;2.6419,3.4676,0;-2.4077,-1.0022,0;-2.4077,1.0082,0;1.9738,2.7166,0;-1.5403,-.5004,0;-1.5403,.5005,0;-3.2752,-.5047,0;-3.2752,.5061,0;3.5498,.5036,0;3.5498,-.5035,0;;2,0,0;4.4178,1.0115,0;5.2858,-.5021,0;-4.8306,.0007,0;4.419,-3.0001,0;2.2829,1.7656,0;1,0,0;4.4184,-2.0001,0;-.5885,-.8098,0;2.592,-.8148,0;-.5883,.8096,0;2.592,.8146,0;5.2858,.5037,0;4.4178,-1.0001,0;4.4177,2.0115,0;6.1512,-1.0033,0;-4.2365,-.8168,0;-4.2364,.8185,0;1.1979,5.1041,0;.1922,3.992,0;2.6652,4.7957,0;.6562,2.5607,0;3.1313,3.3651,0;-2.4068,-1.5022,0;-2.4065,1.5082,0;-5.2021,-.3339,0;-5.2022,.3353,0;3.919,-3.0004,0;4.919,-2.9998,0;4.4193,-3.5001,0;1.8074,1.6111,0;2.7584,1.9202,0;1,-.5,0;1,.5,0;4.9184,-1.9998,0;3.9184,-2.0004,0;-.4338,1.2851,0;5.7195,.7524,0;

Duplicates CHEMBL5191481

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191481.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191481.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191481.sdf

Formula	C₂₃H₂₀N₆O₄
MW	444.45
InChIKey	DKITUBGXJSKLQY-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	2.1503
PSA	119.82
MR	121.599
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.88793
PM7_Total_Energy_ev	-5391.97632
PM7_Electronic_Energy_ev	-47950.80967
PM7_Dipole_Debye	1.93096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	408.03
PM7_COSMO_Volue_cubic_ang	491
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	2.8380869511593487
OPENEYE_Name	7-benzyl-8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-ethyl-purine-2,6-dione
SMILES	c1ccc(cc1)Cn2c3c(nc2Cc4nc5cc6c(cc5[nH]4)OCO6)n(c(=O)[nH]c3=O)CC
Canonical_SMILES	CCn1c(=O)[nH]c(=O)c2c1nc(n2Cc1ccccc1)Cc1[nH]c2c(n1)cc1c(c2)OCO1
InChI	1/C23H20N6O4/c1-2-28-21-20(22(30)27-23(28)31)29(11-13-6-4-3-5-7-13)19(26-21)10-18-24-14-8-16-17(33-12-32-16)9-15(14)25-18/h3-9H,2,10-12H2,1H3,(H,24,25)(H,27,30,31)/f/h24,27H
InChI_3D	1S/C23H20N6O4/c1-2-28-21-20(22(30)27-23(28)31)29(11-13-6-4-3-5-7-13)19(26-21)10-18-24-14-8-16-17(33-12-32-16)9-15(14)25-18/h3-9H,2,10-12H2,1H3,(H,24,25)(H,27,30,31)
AuxInfo	1/1/N:20,23,1,2,3,4,5,6,7,22,21,19,8,9,10,11,12,15,16,13,14,17,18,24,26,25,28,29,27,30,31,32,33/E:(4,5)(6,7)(8,9)(14,15)(16,17)(24,25)(32,33)/F:20,23,1,2,3,4,5,7,6,22,21,19,8,10,9,12,11,15,16,13,14,17,18,26,24,25,28,29,27,30,31,33,32/E:(4,5)(6,7)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;;d13;;;s13;;;;s8;s15s16;s20;s9d15;s14d16;s10s15;s13s16s21;s17s18;s14s18s23;d17;d18;s11s19;s12s19;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;/rC:1.3524,4.6286,0;.6812,3.8873,0;2.3312,4.4236,0;.9919,2.9314,0;2.6419,3.4676,0;-2.4077,-1.0022,0;-2.4077,1.0082,0;1.9738,2.7166,0;-1.5403,-.5004,0;-1.5403,.5005,0;-3.2752,-.5047,0;-3.2752,.5061,0;3.5498,.5036,0;3.5498,-.5035,0;;2,0,0;4.4178,1.0115,0;5.2858,-.5021,0;-4.8306,.0007,0;4.419,-3.0001,0;2.2829,1.7656,0;1,0,0;4.4184,-2.0001,0;-.5885,-.8098,0;2.592,-.8148,0;-.5883,.8096,0;2.592,.8146,0;5.2858,.5037,0;4.4178,-1.0001,0;4.4177,2.0115,0;6.1512,-1.0033,0;-4.2365,-.8168,0;-4.2364,.8185,0;1.1979,5.1041,0;.1922,3.992,0;2.6652,4.7957,0;.6562,2.5607,0;3.1313,3.3651,0;-2.4068,-1.5022,0;-2.4065,1.5082,0;-5.2021,-.3339,0;-5.2022,.3353,0;3.919,-3.0004,0;4.919,-2.9998,0;4.4193,-3.5001,0;1.8074,1.6111,0;2.7584,1.9202,0;1,-.5,0;1,.5,0;4.9184,-1.9998,0;3.9184,-2.0004,0;-.4338,1.2851,0;5.7195,.7524,0;
Duplicates	CHEMBL5191481
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191481.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191481.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191481.sdf