CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103474_t1 (3579)

Formula C₁₄H₁₆N₆O₃

MW 316.32

InChIKey DGDMBWNOPVGWKG-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 0.82

logP 2.3725

PSA 134.19

MR 85.4045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.72755

PM7_Total_Energy_ev -3936.60729

PM7_Electronic_Energy_ev -28720.90606

PM7_Dipole_Debye 6.65403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.21

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 325.08

PM7_COSMO_Volue_cubic_ang 351.01

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.21

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -4.3215

PM7_Electronigativity_ev 4.3215

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 2.401358139385367

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

SMILES c1c(cc(c(c1OC)c2[nH]c3c(n2)nc(nc3N)N)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1c1nc2c([nH]1)c(N)nc(n2)N)OC

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

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

AuxInfo 1/1/N:12,13,14,1,2,5,6,7,3,4,9,10,8,11,19,20,15,17,18,16,21,22,23/E:(2,3)(4,5)(7,8)(22,23)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;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:5.6679,-1.8834,0;5.6729,-.1482,0;4.1678,-1.0114,0;.868,-.5079,0;6.1729,-1.0202,0;4.6679,-1.8834,0;4.6678,-.1394,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;7.6692,-1.8928,0;3.1666,-2.7472,0;4.6728,1.5926,0;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,-1.0246,0;4.1666,-2.7487,0;4.1703,.7281,0;5.9167,-2.3171,0;5.9254,.2833,0;7.2351,-2.1409,0;7.9173,-2.3269,0;8.1033,-1.6446,0;3.1674,-2.2472,0;3.1659,-3.2472,0;2.6666,-2.7465,0;5.1051,1.3414,0;4.2405,1.8439,0;4.924,2.0249,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL103474_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103474_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103474_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103474_t1.sdf

Formula	C₁₄H₁₆N₆O₃
MW	316.32
InChIKey	DGDMBWNOPVGWKG-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	0.82
logP	2.3725
PSA	134.19
MR	85.4045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.72755
PM7_Total_Energy_ev	-3936.60729
PM7_Electronic_Energy_ev	-28720.90606
PM7_Dipole_Debye	6.65403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.21
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	325.08
PM7_COSMO_Volue_cubic_ang	351.01
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.21
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-4.3215
PM7_Electronigativity_ev	4.3215
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	2.401358139385367
OPENEYE_Name	8-(2,4,6-trimethoxyphenyl)-7~{H}-purine-2,6-diamine
SMILES	c1c(cc(c(c1OC)c2[nH]c3c(n2)nc(nc3N)N)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1c1nc2c([nH]1)c(N)nc(n2)N)OC
InChI	1/C14H16N6O3/c1-21-6-4-7(22-2)9(8(5-6)23-3)12-17-10-11(15)18-14(16)20-13(10)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)/f/h17H,15-16H2
InChI_3D	1S/C14H16N6O3/c1-21-6-4-7(22-2)9(8(5-6)23-3)12-17-10-11(15)18-14(16)20-13(10)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)
AuxInfo	1/1/N:12,13,14,1,2,5,6,7,3,4,9,10,8,11,19,20,15,17,18,16,21,22,23/E:(2,3)(4,5)(7,8)(22,23)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;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:5.6679,-1.8834,0;5.6729,-.1482,0;4.1678,-1.0114,0;.868,-.5079,0;6.1729,-1.0202,0;4.6679,-1.8834,0;4.6678,-.1394,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;7.6692,-1.8928,0;3.1666,-2.7472,0;4.6728,1.5926,0;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,-1.0246,0;4.1666,-2.7487,0;4.1703,.7281,0;5.9167,-2.3171,0;5.9254,.2833,0;7.2351,-2.1409,0;7.9173,-2.3269,0;8.1033,-1.6446,0;3.1674,-2.2472,0;3.1659,-3.2472,0;2.6666,-2.7465,0;5.1051,1.3414,0;4.2405,1.8439,0;4.924,2.0249,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL103474_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103474_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103474_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103474_t1.sdf