CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100011 (12)

Formula C₁₉H₁₆N₄O₃

MW 348.36

InChIKey HJSDGVOHRUVZOW-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 1.9324

PSA 81.91

MR 98.1917

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.33635

PM7_Total_Energy_ev -4179.17918

PM7_Electronic_Energy_ev -32681.31929

PM7_Dipole_Debye 4.52955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 345.91

PM7_COSMO_Volue_cubic_ang 389.72

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.8351878705533595

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

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

Canonical_SMILES COc1cccc(c1)n1c(=O)n(Cc2ccccc2)c(=O)c2c1nc[nH]2

InChI 1/C19H16N4O3/c1-26-15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H16N4O3/c1-26-15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,8,9,19,10,11,12,13,14,15,16,17,21,20,23,22,24,25,26/E:(3,4)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;;d14;s14;;;s11;d10s15;s10s14;s12s15s17;s16s17s19;d16;d17;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s21;/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;-1.7404,-6.0209,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;-1.7413,-5.0209,0;-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;-1.2404,-6.0204,0;-2.2404,-6.0213,0;-1.7399,-6.5209,0;-1.4867,.4233,0;-1.9842,-.4442,0;1.9803,.2786,0;

Duplicates CHEMBL100011

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100011.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100011.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100011.sdf

Formula	C₁₉H₁₆N₄O₃
MW	348.36
InChIKey	HJSDGVOHRUVZOW-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	1.9324
PSA	81.91
MR	98.1917
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.33635
PM7_Total_Energy_ev	-4179.17918
PM7_Electronic_Energy_ev	-32681.31929
PM7_Dipole_Debye	4.52955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	345.91
PM7_COSMO_Volue_cubic_ang	389.72
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.8351878705533595
OPENEYE_Name	1-benzyl-3-(3-methoxyphenyl)-7~{H}-purine-2,6-dione
SMILES	c1ccc(cc1)Cn2c(=O)c3c(nc[nH]3)n(c2=O)c4cccc(c4)OC
Canonical_SMILES	COc1cccc(c1)n1c(=O)n(Cc2ccccc2)c(=O)c2c1nc[nH]2
InChI	1/C19H16N4O3/c1-26-15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H16N4O3/c1-26-15-9-5-8-14(10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,20,21)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,8,9,19,10,11,12,13,14,15,16,17,21,20,23,22,24,25,26/E:(3,4)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;d5s6;s7d9;d8s9;;d14;s14;;;s11;d10s15;s10s14;s12s15s17;s16s17s19;d16;d17;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s21;/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;-1.7404,-6.0209,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;-1.7413,-5.0209,0;-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;-1.2404,-6.0204,0;-2.2404,-6.0213,0;-1.7399,-6.5209,0;-1.4867,.4233,0;-1.9842,-.4442,0;1.9803,.2786,0;
Duplicates	CHEMBL100011
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100011.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100011.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100011.sdf