CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112295 (13464)

Formula C₈H₁₀N₄O₂

MW 194.19

InChIKey RTXYVOHVEZKIAC-FLKJISBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP -0.0062

PSA 83.54

MR 51.8504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.91269

PM7_Total_Energy_ev -2453.33256

PM7_Electronic_Energy_ev -14235.39983

PM7_Dipole_Debye 3.67207

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 204.89

PM7_COSMO_Volue_cubic_ang 216.18

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 8.688

PM7_Global_Hardness_ev 4.344

PM7_Global_Softness_ev 0.2302025782688766

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -1.086

PM7_Electrophilicity_ev 2.8994430248618785

OPENEYE_Name 3-isopropyl-7~{H}-purine-2,6-dione

SMILES c1nc2c([nH]1)c(=O)[nH]c(=O)n2C(C)C

Canonical_SMILES O=c1[nH]c(=O)n(c2c1[nH]cn2)C(C)C

InChI 1/C8H10N4O2/c1-4(2)12-6-5(9-3-10-6)7(13)11-8(12)14/h3-4H,1-2H3,(H,9,10)(H,11,13,14)/f/h9,11H

InChI_3D 1S/C8H10N4O2/c1-4(2)12-6-5(9-3-10-6)7(13)11-8(12)14/h3-4H,1-2H3,(H,9,10)(H,11,13,14)

AuxInfo 1/1/N:6,7,1,8,2,3,4,5,10,9,11,12,13,14/E:(1,2)/F:m/E:m/rA:24nCCCCCCCCNNNNOOHHHHHHHHHH/rB:;d2;s2;;;;s6s7;d1s3;s1s2;s4s5;s3s5s8;d4;d5;s1;s6;s6;s6;s7;s7;s7;s8;s10;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-1.001,-3.761,0;.999,-3.7622,0;-.001,-3.7616,0;1.8258,-1.8263,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;-1.0013,-4.261,0;-1.0007,-3.261,0;-1.501,-3.7608,0;.9993,-3.2622,0;1.499,-3.7624,0;.9987,-4.2622,0;-.0013,-4.2616,0;1.9803,.2786,0;-1.3017,-.2592,0;

Duplicates CHEMBL112295

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112295.sdf

Formula	C₈H₁₀N₄O₂
MW	194.19
InChIKey	RTXYVOHVEZKIAC-FLKJISBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	-0.0062
PSA	83.54
MR	51.8504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.91269
PM7_Total_Energy_ev	-2453.33256
PM7_Electronic_Energy_ev	-14235.39983
PM7_Dipole_Debye	3.67207
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	204.89
PM7_COSMO_Volue_cubic_ang	216.18
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	8.688
PM7_Global_Hardness_ev	4.344
PM7_Global_Softness_ev	0.2302025782688766
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-1.086
PM7_Electrophilicity_ev	2.8994430248618785
OPENEYE_Name	3-isopropyl-7~{H}-purine-2,6-dione
SMILES	c1nc2c([nH]1)c(=O)[nH]c(=O)n2C(C)C
Canonical_SMILES	O=c1[nH]c(=O)n(c2c1[nH]cn2)C(C)C
InChI	1/C8H10N4O2/c1-4(2)12-6-5(9-3-10-6)7(13)11-8(12)14/h3-4H,1-2H3,(H,9,10)(H,11,13,14)/f/h9,11H
InChI_3D	1S/C8H10N4O2/c1-4(2)12-6-5(9-3-10-6)7(13)11-8(12)14/h3-4H,1-2H3,(H,9,10)(H,11,13,14)
AuxInfo	1/1/N:6,7,1,8,2,3,4,5,10,9,11,12,13,14/E:(1,2)/F:m/E:m/rA:24nCCCCCCCCNNNNOOHHHHHHHHHH/rB:;d2;s2;;;;s6s7;d1s3;s1s2;s4s5;s3s5s8;d4;d5;s1;s6;s6;s6;s7;s7;s7;s8;s10;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-1.001,-3.761,0;.999,-3.7622,0;-.001,-3.7616,0;1.8258,-1.8263,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;-1.0013,-4.261,0;-1.0007,-3.261,0;-1.501,-3.7608,0;.9993,-3.2622,0;1.499,-3.7624,0;.9987,-4.2622,0;-.0013,-4.2616,0;1.9803,.2786,0;-1.3017,-.2592,0;
Duplicates	CHEMBL112295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112295.sdf