CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105100 (5300)

Formula C₁₃H₁₈N₄O₂

MW 262.31

InChIKey CSJQHPSSYYSCPO-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 3

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 1.93

logP 1.4805

PSA 83.54

MR 73.9304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.36665

PM7_Total_Energy_ev -3175.95969

PM7_Electronic_Energy_ev -22662.43334

PM7_Dipole_Debye 5.03552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 279.11

PM7_COSMO_Volue_cubic_ang 315.13

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 2.669876603490119

OPENEYE_Name 8-cyclopentyl-3-propyl-7~{H}-purine-2,6-dione

SMILES c12c(nc([nH]1)C3CCCC3)n(c(=O)[nH]c2=O)CCC

Canonical_SMILES CCCn1c(=O)[nH]c(=O)c2c1nc([nH]2)C1CCCC1

InChI 1/C13H18N4O2/c1-2-7-17-11-9(12(18)16-13(17)19)14-10(15-11)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,14,15)(H,16,18,19)/f/h14,16H

InChI_3D 1S/C13H18N4O2/c1-2-7-17-11-9(12(18)16-13(17)19)14-10(15-11)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,14,15)(H,16,18,19)

AuxInfo 1/1/N:11,12,6,7,8,9,13,10,1,3,2,4,5,15,14,16,17,18,19/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s6;s7;s3s8s9;;s11;s12;s2d3;s1s3;s4s5;s2s5s13;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.9764,-2.4124,0;5.6478,-1.6691,0;4.0613,-2.0057,0;5.1453,-.7994,0;4.1678,-1.0114,0;-.0017,-5.0116,0;-.0011,-4.0116,0;-.0006,-3.0116,0;1.8258,-1.8263,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;5.3807,-2.7067,0;4.7264,-2.8454,0;6.0524,-1.3754,0;5.982,-2.041,0;3.9067,-2.4812,0;3.5724,-1.9013,0;4.9895,-.3243,0;5.6018,-.5953,0;4.1145,-.5142,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.5006,-3.0113,0;.4994,-3.0119,0;1.9803,.2786,0;-1.3017,-.2592,0;

Duplicates CHEMBL105100

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105100.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105100.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105100.sdf

Formula	C₁₃H₁₈N₄O₂
MW	262.31
InChIKey	CSJQHPSSYYSCPO-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	3
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	1.93
logP	1.4805
PSA	83.54
MR	73.9304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.36665
PM7_Total_Energy_ev	-3175.95969
PM7_Electronic_Energy_ev	-22662.43334
PM7_Dipole_Debye	5.03552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	279.11
PM7_COSMO_Volue_cubic_ang	315.13
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	2.669876603490119
OPENEYE_Name	8-cyclopentyl-3-propyl-7~{H}-purine-2,6-dione
SMILES	c12c(nc([nH]1)C3CCCC3)n(c(=O)[nH]c2=O)CCC
Canonical_SMILES	CCCn1c(=O)[nH]c(=O)c2c1nc([nH]2)C1CCCC1
InChI	1/C13H18N4O2/c1-2-7-17-11-9(12(18)16-13(17)19)14-10(15-11)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,14,15)(H,16,18,19)/f/h14,16H
InChI_3D	1S/C13H18N4O2/c1-2-7-17-11-9(12(18)16-13(17)19)14-10(15-11)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,14,15)(H,16,18,19)
AuxInfo	1/1/N:11,12,6,7,8,9,13,10,1,3,2,4,5,15,14,16,17,18,19/E:(3,4)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s6;s7;s3s8s9;;s11;s12;s2d3;s1s3;s4s5;s2s5s13;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.9764,-2.4124,0;5.6478,-1.6691,0;4.0613,-2.0057,0;5.1453,-.7994,0;4.1678,-1.0114,0;-.0017,-5.0116,0;-.0011,-4.0116,0;-.0006,-3.0116,0;1.8258,-1.8263,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;5.3807,-2.7067,0;4.7264,-2.8454,0;6.0524,-1.3754,0;5.982,-2.041,0;3.9067,-2.4812,0;3.5724,-1.9013,0;4.9895,-.3243,0;5.6018,-.5953,0;4.1145,-.5142,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.5006,-3.0113,0;.4994,-3.0119,0;1.9803,.2786,0;-1.3017,-.2592,0;
Duplicates	CHEMBL105100
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105100.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105100.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105100.sdf