CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103203_t1 (3311)

Formula C₁₇H₁₄N₆

MW 302.34

InChIKey YPGQTZCJPULNJI-CMJYGJQNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.0137

PSA 106.5

MR 91.3645

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.59425

PM7_Total_Energy_ev -3392.75057

PM7_Electronic_Energy_ev -23916.35093

PM7_Dipole_Debye 6.39487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 323.29

PM7_COSMO_Volue_cubic_ang 346.23

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 7.595

PM7_Global_Hardness_ev 3.7975

PM7_Global_Softness_ev 0.2633311389071758

PM7_Chemical_Potential_ev -4.7395

PM7_Electronigativity_ev 4.7395

PM7_Back_Donation_Energy_ev -0.949375

PM7_Electrophilicity_ev 2.9575852863726135

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

SMILES c1ccc(cc1)c2ccc(cc2)c3[nH]c4c(n3)nc(nc4N)N

Canonical_SMILES Nc1nc2nc([nH]c2c(n1)N)c1ccc(cc1)c1ccccc1

InChI 1/C17H14N6/c18-14-13-16(23-17(19)21-14)22-15(20-13)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H5,18,19,20,21,22,23)/f/h20H,18-19H2

InChI_3D 1S/C17H14N6/c18-14-13-16(23-17(19)21-14)22-15(20-13)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H5,18,19,20,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14,17,22,23,18,20,21,19/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;s13;s12;;s13s16;s14d17;d15s17;s14d16;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s22;s22;s23;s23;/rC:8.4386,-1.0111,0;7.9412,-1.8787,0;7.9411,-.1437,0;6.936,-1.8787,0;6.9359,-.1437,0;4.9308,-1.8789,0;4.9306,-.1439,0;3.9256,-1.8789,0;3.9254,-.1439,0;6.4282,-1.0113,0;5.4282,-1.0113,0;3.4178,-1.0114,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;8.9386,-1.0111,0;8.1918,-2.3113,0;8.1917,.289,0;6.6873,-2.3125,0;6.6871,.29,0;5.1814,-2.3115,0;5.1813,.2888,0;3.6769,-2.3127,0;3.6767,.2898,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL103203_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103203_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103203_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103203_t1.sdf

Formula	C₁₇H₁₄N₆
MW	302.34
InChIKey	YPGQTZCJPULNJI-CMJYGJQNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.0137
PSA	106.5
MR	91.3645
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.59425
PM7_Total_Energy_ev	-3392.75057
PM7_Electronic_Energy_ev	-23916.35093
PM7_Dipole_Debye	6.39487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	323.29
PM7_COSMO_Volue_cubic_ang	346.23
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	7.595
PM7_Global_Hardness_ev	3.7975
PM7_Global_Softness_ev	0.2633311389071758
PM7_Chemical_Potential_ev	-4.7395
PM7_Electronigativity_ev	4.7395
PM7_Back_Donation_Energy_ev	-0.949375
PM7_Electrophilicity_ev	2.9575852863726135
OPENEYE_Name	8-(4-phenylphenyl)-7~{H}-purine-2,6-diamine
SMILES	c1ccc(cc1)c2ccc(cc2)c3[nH]c4c(n3)nc(nc4N)N
Canonical_SMILES	Nc1nc2nc([nH]c2c(n1)N)c1ccc(cc1)c1ccccc1
InChI	1/C17H14N6/c18-14-13-16(23-17(19)21-14)22-15(20-13)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H5,18,19,20,21,22,23)/f/h20H,18-19H2
InChI_3D	1S/C17H14N6/c18-14-13-16(23-17(19)21-14)22-15(20-13)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H5,18,19,20,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14,17,22,23,18,20,21,19/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;d13;s13;s12;;s13s16;s14d17;d15s17;s14d16;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s22;s22;s23;s23;/rC:8.4386,-1.0111,0;7.9412,-1.8787,0;7.9411,-.1437,0;6.936,-1.8787,0;6.9359,-.1437,0;4.9308,-1.8789,0;4.9306,-.1439,0;3.9256,-1.8789,0;3.9254,-.1439,0;6.4282,-1.0113,0;5.4282,-1.0113,0;3.4178,-1.0114,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;8.9386,-1.0111,0;8.1918,-2.3113,0;8.1917,.289,0;6.6873,-2.3125,0;6.6871,.29,0;5.1814,-2.3115,0;5.1813,.2888,0;3.6769,-2.3127,0;3.6767,.2898,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL103203_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103203_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103203_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103203_t1.sdf