CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105759_t1 (5986)

Formula C₁₄H₁₆N₆O₃

MW 316.32

InChIKey PMHAERKHAISVTI-MNIXEANVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.3725

PSA 134.19

MR 85.4045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.02807

PM7_Total_Energy_ev -3936.37865

PM7_Electronic_Energy_ev -28616.40925

PM7_Dipole_Debye 6.06869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 321.3

PM7_COSMO_Volue_cubic_ang 351.13

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -4.4835

PM7_Electronigativity_ev 4.4835

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 2.626652587220698

OPENEYE_Name 8-(2,3,4-trimethoxyphenyl)-7~{H}-purine-2,6-diamine

SMILES c1cc(c(c(c1c2[nH]c3c(n2)nc(nc3N)N)OC)OC)OC

Canonical_SMILES COc1c(OC)c(OC)ccc1c1nc2c([nH]1)c(N)nc(n2)N

InChI 1/C14H16N6O3/c1-21-7-5-4-6(9(22-2)10(7)23-3)12-17-8-11(15)18-14(16)20-13(8)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)/f/h17H,15-16H2

InChI_3D 1S/C14H16N6O3/c1-21-7-5-4-6(9(22-2)10(7)23-3)12-17-8-11(15)18-14(16)20-13(8)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)

AuxInfo 1/1/N:12,13,14,1,2,3,5,4,6,7,9,10,8,11,19,20,15,17,18,16,21,22,23/F:m/rA:39nCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4;s4;s3;;;;;s4s10;s8d11;d9s11;s8d10;s9;s11;s5s12;s6s13;s7s14;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s19;s19;s20;s20;/rC:4.669,-.146,0;5.669,-.1416,0;4.1678,-1.0114,0;.868,-.5079,0;6.173,-1.0114,0;4.6717,-1.8812,0;5.6768,-1.8856,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;7.6691,-.1387,0;3.1705,-2.745,0;7.1782,-2.7493,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;7.1729,-1.0069,0;4.1705,-2.7465,0;6.1782,-2.7509,0;4.4184,.2866,0;5.9178,.2921,0;7.235,.1094,0;8.1032,-.3868,0;7.9171,.2954,0;3.1712,-2.245,0;3.1697,-3.245,0;2.6705,-2.7443,0;7.1789,-3.2493,0;7.1774,-2.2493,0;7.6782,-2.7486,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL105759_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105759_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105759_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105759_t1.sdf

Formula	C₁₄H₁₆N₆O₃
MW	316.32
InChIKey	PMHAERKHAISVTI-MNIXEANVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.3725
PSA	134.19
MR	85.4045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.02807
PM7_Total_Energy_ev	-3936.37865
PM7_Electronic_Energy_ev	-28616.40925
PM7_Dipole_Debye	6.06869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	321.3
PM7_COSMO_Volue_cubic_ang	351.13
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-4.4835
PM7_Electronigativity_ev	4.4835
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	2.626652587220698
OPENEYE_Name	8-(2,3,4-trimethoxyphenyl)-7~{H}-purine-2,6-diamine
SMILES	c1cc(c(c(c1c2[nH]c3c(n2)nc(nc3N)N)OC)OC)OC
Canonical_SMILES	COc1c(OC)c(OC)ccc1c1nc2c([nH]1)c(N)nc(n2)N
InChI	1/C14H16N6O3/c1-21-7-5-4-6(9(22-2)10(7)23-3)12-17-8-11(15)18-14(16)20-13(8)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)/f/h17H,15-16H2
InChI_3D	1S/C14H16N6O3/c1-21-7-5-4-6(9(22-2)10(7)23-3)12-17-8-11(15)18-14(16)20-13(8)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)
AuxInfo	1/1/N:12,13,14,1,2,3,5,4,6,7,9,10,8,11,19,20,15,17,18,16,21,22,23/F:m/rA:39nCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;d4;s4;s3;;;;;s4s10;s8d11;d9s11;s8d10;s9;s11;s5s12;s6s13;s7s14;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s19;s19;s20;s20;/rC:4.669,-.146,0;5.669,-.1416,0;4.1678,-1.0114,0;.868,-.5079,0;6.173,-1.0114,0;4.6717,-1.8812,0;5.6768,-1.8856,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;7.6691,-.1387,0;3.1705,-2.745,0;7.1782,-2.7493,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;7.1729,-1.0069,0;4.1705,-2.7465,0;6.1782,-2.7509,0;4.4184,.2866,0;5.9178,.2921,0;7.235,.1094,0;8.1032,-.3868,0;7.9171,.2954,0;3.1712,-2.245,0;3.1697,-3.245,0;2.6705,-2.7443,0;7.1789,-3.2493,0;7.1774,-2.2493,0;7.6782,-2.7486,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL105759_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105759_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105759_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105759_t1.sdf