CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198260 (2541178)

Formula C₂₅H₂₄N₆O₄

MW 472.5

InChIKey KHCYRVIPPZIRSG-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.1077

PSA 130.82

MR 130.69

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.12164

PM7_Total_Energy_ev -5690.97559

PM7_Electronic_Energy_ev -52536.07768

PM7_Dipole_Debye 3.86762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 454.59

PM7_COSMO_Volue_cubic_ang 539.66

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -4.726

PM7_Electronigativity_ev 4.726

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 2.761507912957468

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

SMILES c1ccc(cc1)Cn2c3c(nc2Cc4nc5ccc(cc5[nH]4)OCCO)n(c(=O)[nH]c3=O)C6CC6

Canonical_SMILES OCCOc1ccc2c(c1)[nH]c(n2)Cc1nc2c(n1Cc1ccccc1)c(=O)[nH]c(=O)n2C1CC1

InChI 1/C25H24N6O4/c32-10-11-35-17-8-9-18-19(12-17)27-20(26-18)13-21-28-23-22(30(21)14-15-4-2-1-3-5-15)24(33)29-25(34)31(23)16-6-7-16/h1-5,8-9,12,16,32H,6-7,10-11,13-14H2,(H,26,27)(H,29,33,34)/f/h27,29H

InChI_3D 1S/C25H24N6O4/c32-10-11-35-17-8-9-18-19(12-17)27-20(26-18)13-21-28-23-22(30(21)14-15-4-2-1-3-5-15)24(33)29-25(34)31(23)16-6-7-16/h1-5,8-9,12,16,32H,6-7,10-11,13-14H2,(H,26,27)(H,29,33,34)

AuxInfo 1/1/N:1,2,3,4,5,19,20,7,6,24,25,8,23,22,9,21,12,10,11,15,16,13,14,17,18,26,28,27,30,29,31,34,32,33,35/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;d13;;;s13;;;s19;s19s20;s9;s15s16;;s24;s10d15;s14d16;s11s15;s13s16s22;s17s18;s14s18s21;d17;d18;s24;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;s34;/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,-.0013,0;1.736,1.0058,0;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;6.7177,2.6777,0;7.3607,3.4436,0;7.7042,2.5024,0;5.5688,-1.2633,0;4.2858,.5023,0;-2.5966,.4982,0;-1.732,1.0008,0;2.6938,-.3126,0;5.8778,1.3171,0;2.6938,1.3168,0;5.8778,-.3123,0;8.5716,-.0013,0;7.7036,1.5024,0;7.7036,-1.5092,0;9.4369,1.5057,0;-3.4612,-.0043,0;-.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;6.2849,2.9279,0;6.5463,2.208,0;7.7936,3.6938,0;7.0392,3.8265,0;8.1966,2.5893,0;5.0932,-1.1088,0;6.0443,-1.4179,0;4.2858,1.0023,0;4.2858,.0023,0;-2.3454,.066,0;-2.8479,.9305,0;-1.9833,1.433,0;-1.4808,.5685,0;2.8483,1.7923,0;9.0053,-.25,0;-3.4597,-.5043,0;

Duplicates CHEMBL5198260

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198260.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198260.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198260.sdf

Formula	C₂₅H₂₄N₆O₄
MW	472.5
InChIKey	KHCYRVIPPZIRSG-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.1077
PSA	130.82
MR	130.69
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.12164
PM7_Total_Energy_ev	-5690.97559
PM7_Electronic_Energy_ev	-52536.07768
PM7_Dipole_Debye	3.86762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	454.59
PM7_COSMO_Volue_cubic_ang	539.66
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-4.726
PM7_Electronigativity_ev	4.726
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	2.761507912957468
OPENEYE_Name	7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1~{H}-benzimidazol-2-yl]methyl]purine-2,6-dione
SMILES	c1ccc(cc1)Cn2c3c(nc2Cc4nc5ccc(cc5[nH]4)OCCO)n(c(=O)[nH]c3=O)C6CC6
Canonical_SMILES	OCCOc1ccc2c(c1)[nH]c(n2)Cc1nc2c(n1Cc1ccccc1)c(=O)[nH]c(=O)n2C1CC1
InChI	1/C25H24N6O4/c32-10-11-35-17-8-9-18-19(12-17)27-20(26-18)13-21-28-23-22(30(21)14-15-4-2-1-3-5-15)24(33)29-25(34)31(23)16-6-7-16/h1-5,8-9,12,16,32H,6-7,10-11,13-14H2,(H,26,27)(H,29,33,34)/f/h27,29H
InChI_3D	1S/C25H24N6O4/c32-10-11-35-17-8-9-18-19(12-17)27-20(26-18)13-21-28-23-22(30(21)14-15-4-2-1-3-5-15)24(33)29-25(34)31(23)16-6-7-16/h1-5,8-9,12,16,32H,6-7,10-11,13-14H2,(H,26,27)(H,29,33,34)
AuxInfo	1/1/N:1,2,3,4,5,19,20,7,6,24,25,8,23,22,9,21,12,10,11,15,16,13,14,17,18,26,28,27,30,29,31,34,32,33,35/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;d13;;;s13;;;s19;s19s20;s9;s15s16;;s24;s10d15;s14d16;s11s15;s13s16s22;s17s18;s14s18s21;d17;d18;s24;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s30;s34;/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,-.0013,0;1.736,1.0058,0;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;6.7177,2.6777,0;7.3607,3.4436,0;7.7042,2.5024,0;5.5688,-1.2633,0;4.2858,.5023,0;-2.5966,.4982,0;-1.732,1.0008,0;2.6938,-.3126,0;5.8778,1.3171,0;2.6938,1.3168,0;5.8778,-.3123,0;8.5716,-.0013,0;7.7036,1.5024,0;7.7036,-1.5092,0;9.4369,1.5057,0;-3.4612,-.0043,0;-.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;6.2849,2.9279,0;6.5463,2.208,0;7.7936,3.6938,0;7.0392,3.8265,0;8.1966,2.5893,0;5.0932,-1.1088,0;6.0443,-1.4179,0;4.2858,1.0023,0;4.2858,.0023,0;-2.3454,.066,0;-2.8479,.9305,0;-1.9833,1.433,0;-1.4808,.5685,0;2.8483,1.7923,0;9.0053,-.25,0;-3.4597,-.5043,0;
Duplicates	CHEMBL5198260
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198260.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198260.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198260.sdf