CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105759_t0 (5985)

Formula C₁₄H₁₆N₆O₃

MW 316.32

InChIKey PMHAERKHAISVTI-RFKCYESCNA-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 -9.71049

PM7_Total_Energy_ev -3936.69878

PM7_Electronic_Energy_ev -28577.83821

PM7_Dipole_Debye 2.3795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 323.95

PM7_COSMO_Volue_cubic_ang 353.3

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 2.396982827776385

OPENEYE_Name 8-(2,3,4-trimethoxyphenyl)-9~{H}-purine-2,6-diamine

SMILES c1cc(c(c(c1c2nc3c([nH]2)nc(nc3N)N)OC)OC)OC

Canonical_SMILES COc1c(OC)c(OC)ccc1c1nc2c([nH]1)nc(nc2N)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/h19H,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;;;;;s4d10;s8d11;d9s11;s8s10;s9;s11;s5s12;s6s13;s7s14;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s19;s20;s20;/rC:3.9191,-1.8767,0;4.9191,-1.881,0;3.4178,-1.0114,0;.868,-.5079,0;5.423,-1.0112,0;3.9216,-.1416,0;4.9267,-.1371,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;6.9192,-1.8837,0;3.9189,1.5904,0;6.428,.7269,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;6.4229,-1.0155,0;3.4203,.7236,0;5.428,.7282,0;3.6685,-2.3094,0;5.1679,-2.3148,0;6.4851,-2.1319,0;7.3533,-1.6356,0;7.1673,-2.3178,0;4.3523,1.3411,0;3.4855,1.8398,0;4.1682,2.0238,0;6.4273,.2269,0;6.4286,1.2269,0;6.928,.7262,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL105759_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105759_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105759_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105759_t0.sdf

Formula	C₁₄H₁₆N₆O₃
MW	316.32
InChIKey	PMHAERKHAISVTI-RFKCYESCNA-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	-9.71049
PM7_Total_Energy_ev	-3936.69878
PM7_Electronic_Energy_ev	-28577.83821
PM7_Dipole_Debye	2.3795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	323.95
PM7_COSMO_Volue_cubic_ang	353.3
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	2.396982827776385
OPENEYE_Name	8-(2,3,4-trimethoxyphenyl)-9~{H}-purine-2,6-diamine
SMILES	c1cc(c(c(c1c2nc3c([nH]2)nc(nc3N)N)OC)OC)OC
Canonical_SMILES	COc1c(OC)c(OC)ccc1c1nc2c([nH]1)nc(nc2N)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/h19H,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;;;;;s4d10;s8d11;d9s11;s8s10;s9;s11;s5s12;s6s13;s7s14;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s19;s20;s20;/rC:3.9191,-1.8767,0;4.9191,-1.881,0;3.4178,-1.0114,0;.868,-.5079,0;5.423,-1.0112,0;3.9216,-.1416,0;4.9267,-.1371,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;6.9192,-1.8837,0;3.9189,1.5904,0;6.428,.7269,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;6.4229,-1.0155,0;3.4203,.7236,0;5.428,.7282,0;3.6685,-2.3094,0;5.1679,-2.3148,0;6.4851,-2.1319,0;7.3533,-1.6356,0;7.1673,-2.3178,0;4.3523,1.3411,0;3.4855,1.8398,0;4.1682,2.0238,0;6.4273,.2269,0;6.4286,1.2269,0;6.928,.7262,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL105759_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105759_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105759_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105759_t0.sdf