CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101301 (1387)

Formula C₁₈H₁₅N₅O₂

MW 333.35

InChIKey HHUDRCZTUYRTSA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.0872

PSA 98.7

MR 96.1041

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.89525

PM7_Total_Energy_ev -3934.18077

PM7_Electronic_Energy_ev -30377.64201

PM7_Dipole_Debye 4.54746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.388

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 332.36

PM7_COSMO_Volue_cubic_ang 372.46

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.388

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 2.6437297620587095

OPENEYE_Name 3-(3-aminophenyl)-1-benzyl-7~{H}-purine-2,6-dione

SMILES c1ccc(cc1)Cn2c(=O)c3c(nc[nH]3)n(c2=O)c4cccc(c4)N

Canonical_SMILES Nc1cccc(c1)n1c2nc[nH]c2c(=O)n(c1=O)Cc1ccccc1

InChI 1/C18H15N5O2/c19-13-7-4-8-14(9-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-5-2-1-3-6-12/h1-9,11H,10,19H2,(H,20,21)/f/h20H

InChI_3D 1S/C18H15N5O2/c19-13-7-4-8-14(9-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-5-2-1-3-6-12/h1-9,11H,10,19H2,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,18,10,11,13,12,14,15,16,17,23,20,19,22,21,24,25/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;;d14;s14;;s11;d10s15;s10s14;s12s15s17;s16s17s18;s13;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s20;s23;s23;/rC:-4.3469,1.4872,0;-3.4838,1.9922,0;-4.3469,.4872,0;.8683,-4.5134,0;-2.6118,1.4922,0;-3.4749,-.0129,0;.8645,-3.5134,0;-.0018,-5.0168,0;-.8706,-3.515,0;2.4178,-1.0115,0;-2.603,.4871,0;-.0006,-3.0116,0;-.8757,-4.5201,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-1.7413,-5.0209,0;0,1,0;-1.7333,-2.0149,0;-4.7807,1.7359,0;-3.486,2.4922,0;-4.7796,.2365,0;1.3019,-4.7624,0;-2.1803,1.7447,0;-3.475,-.5129,0;1.2973,-3.263,0;.0001,-5.5168,0;-1.3031,-3.2641,0;2.9178,-1.0115,0;-1.4867,.4233,0;-1.9842,-.4442,0;1.9803,.2786,0;-1.7408,-5.5209,0;-2.1745,-4.7713,0;

Duplicates CHEMBL101301

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101301.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101301.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101301.sdf

Formula	C₁₈H₁₅N₅O₂
MW	333.35
InChIKey	HHUDRCZTUYRTSA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.0872
PSA	98.7
MR	96.1041
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.89525
PM7_Total_Energy_ev	-3934.18077
PM7_Electronic_Energy_ev	-30377.64201
PM7_Dipole_Debye	4.54746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.388
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	332.36
PM7_COSMO_Volue_cubic_ang	372.46
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.388
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	2.6437297620587095
OPENEYE_Name	3-(3-aminophenyl)-1-benzyl-7~{H}-purine-2,6-dione
SMILES	c1ccc(cc1)Cn2c(=O)c3c(nc[nH]3)n(c2=O)c4cccc(c4)N
Canonical_SMILES	Nc1cccc(c1)n1c2nc[nH]c2c(=O)n(c1=O)Cc1ccccc1
InChI	1/C18H15N5O2/c19-13-7-4-8-14(9-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-5-2-1-3-6-12/h1-9,11H,10,19H2,(H,20,21)/f/h20H
InChI_3D	1S/C18H15N5O2/c19-13-7-4-8-14(9-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-5-2-1-3-6-12/h1-9,11H,10,19H2,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,18,10,11,13,12,14,15,16,17,23,20,19,22,21,24,25/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;;d14;s14;;s11;d10s15;s10s14;s12s15s17;s16s17s18;s13;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s20;s23;s23;/rC:-4.3469,1.4872,0;-3.4838,1.9922,0;-4.3469,.4872,0;.8683,-4.5134,0;-2.6118,1.4922,0;-3.4749,-.0129,0;.8645,-3.5134,0;-.0018,-5.0168,0;-.8706,-3.515,0;2.4178,-1.0115,0;-2.603,.4871,0;-.0006,-3.0116,0;-.8757,-4.5201,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-1.7413,-5.0209,0;0,1,0;-1.7333,-2.0149,0;-4.7807,1.7359,0;-3.486,2.4922,0;-4.7796,.2365,0;1.3019,-4.7624,0;-2.1803,1.7447,0;-3.475,-.5129,0;1.2973,-3.263,0;.0001,-5.5168,0;-1.3031,-3.2641,0;2.9178,-1.0115,0;-1.4867,.4233,0;-1.9842,-.4442,0;1.9803,.2786,0;-1.7408,-5.5209,0;-2.1745,-4.7713,0;
Duplicates	CHEMBL101301
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101301.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101301.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101301.sdf