CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102444_t1 (2598)

Formula C₁₅H₁₉N₇O₃

MW 345.36

InChIKey VOUIYXLUJHGZHZ-JKHZCMBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 2.3906

PSA 146.22

MR 93.7612

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.13072

PM7_Total_Energy_ev -4285.85808

PM7_Electronic_Energy_ev -31599.52922

PM7_Dipole_Debye 4.67864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 362.98

PM7_COSMO_Volue_cubic_ang 388.31

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 2.5309046306854173

OPENEYE_Name 8-[(3,4,5-trimethoxyanilino)methyl]-7~{H}-purine-2,6-diamine

SMILES c1c(cc(c(c1OC)OC)OC)NCc2[nH]c3c(nc(nc3n2)N)N

Canonical_SMILES COc1cc(NCc2nc3c([nH]2)c(N)nc(n3)N)cc(c1OC)OC

InChI 1/C15H19N7O3/c1-23-8-4-7(5-9(24-2)12(8)25-3)18-6-10-19-11-13(16)21-15(17)22-14(11)20-10/h4-5,18H,6H2,1-3H3,(H5,16,17,19,20,21,22)/f/h19H,16-17H2

InChI_3D 1S/C15H19N7O3/c1-23-8-4-7(5-9(24-2)12(8)25-3)18-6-10-19-11-13(16)21-15(17)22-14(11)20-10/h4-5,18H,6H2,1-3H3,(H5,16,17,19,20,21,22)

AuxInfo 1/1/N:12,13,14,1,2,15,3,4,5,10,7,6,8,9,11,20,21,22,16,18,17,19,23,24,25/E:(1,2)(4,5)(8,9)(23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s7;;;;;;s10;s7s10;s8d11;s9d10;d9s11;s8;s11;s3s15;s4s12;s5s13;s6s14;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s20;s20;s21;s21;s22;/rC:6.2929,-2.5239,0;4.7904,-3.3915,0;5.2929,-2.5269,0;6.7956,-3.3944,0;5.2931,-4.262,0;6.2982,-4.2679,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;-.868,-1.5137,0;8.293,-2.5239,0;3.7906,-5.1237,0;7.7982,-5.1338,0;3.4178,-1.0114,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;4.4178,-1.0114,0;7.7956,-3.3914,0;4.7906,-5.1266,0;6.7982,-5.1339,0;6.5423,-2.0905,0;4.2904,-3.3908,0;7.8592,-2.2752,0;8.7267,-2.7726,0;8.5416,-2.0901,0;3.792,-4.6237,0;3.7891,-5.6237,0;3.2906,-5.1222,0;7.7982,-4.6338,0;7.7983,-5.6338,0;8.2982,-5.1338,0;3.4178,-.5114,0;3.4178,-1.5114,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;4.6678,-.5784,0;

Duplicates CHEMBL102444_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102444_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102444_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102444_t1.sdf

Formula	C₁₅H₁₉N₇O₃
MW	345.36
InChIKey	VOUIYXLUJHGZHZ-JKHZCMBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	2.3906
PSA	146.22
MR	93.7612
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.13072
PM7_Total_Energy_ev	-4285.85808
PM7_Electronic_Energy_ev	-31599.52922
PM7_Dipole_Debye	4.67864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	362.98
PM7_COSMO_Volue_cubic_ang	388.31
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	2.5309046306854173
OPENEYE_Name	8-[(3,4,5-trimethoxyanilino)methyl]-7~{H}-purine-2,6-diamine
SMILES	c1c(cc(c(c1OC)OC)OC)NCc2[nH]c3c(nc(nc3n2)N)N
Canonical_SMILES	COc1cc(NCc2nc3c([nH]2)c(N)nc(n3)N)cc(c1OC)OC
InChI	1/C15H19N7O3/c1-23-8-4-7(5-9(24-2)12(8)25-3)18-6-10-19-11-13(16)21-15(17)22-14(11)20-10/h4-5,18H,6H2,1-3H3,(H5,16,17,19,20,21,22)/f/h19H,16-17H2
InChI_3D	1S/C15H19N7O3/c1-23-8-4-7(5-9(24-2)12(8)25-3)18-6-10-19-11-13(16)21-15(17)22-14(11)20-10/h4-5,18H,6H2,1-3H3,(H5,16,17,19,20,21,22)
AuxInfo	1/1/N:12,13,14,1,2,15,3,4,5,10,7,6,8,9,11,20,21,22,16,18,17,19,23,24,25/E:(1,2)(4,5)(8,9)(23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s7;;;;;;s10;s7s10;s8d11;s9d10;d9s11;s8;s11;s3s15;s4s12;s5s13;s6s14;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s20;s20;s21;s21;s22;/rC:6.2929,-2.5239,0;4.7904,-3.3915,0;5.2929,-2.5269,0;6.7956,-3.3944,0;5.2931,-4.262,0;6.2982,-4.2679,0;.868,-.5079,0;;.868,-1.515,0;2.4178,-1.0115,0;-.868,-1.5137,0;8.293,-2.5239,0;3.7906,-5.1237,0;7.7982,-5.1338,0;3.4178,-1.0114,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;4.4178,-1.0114,0;7.7956,-3.3914,0;4.7906,-5.1266,0;6.7982,-5.1339,0;6.5423,-2.0905,0;4.2904,-3.3908,0;7.8592,-2.2752,0;8.7267,-2.7726,0;8.5416,-2.0901,0;3.792,-4.6237,0;3.7891,-5.6237,0;3.2906,-5.1222,0;7.7982,-4.6338,0;7.7983,-5.6338,0;8.2982,-5.1338,0;3.4178,-.5114,0;3.4178,-1.5114,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;4.6678,-.5784,0;
Duplicates	CHEMBL102444_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102444_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102444_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102444_t1.sdf