CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102303_t0 (2450)

Formula C₁₂H₁₂N₆

MW 240.27

InChIKey AFWYNOWVYKOMGZ-GSNDPFLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

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 1.34

logP 2.2705

PSA 106.5

MR 69.9455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.46319

PM7_Total_Energy_ev -2752.58376

PM7_Electronic_Energy_ev -17862.43342

PM7_Dipole_Debye 1.14726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 263.56

PM7_COSMO_Volue_cubic_ang 278.24

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -4.2975

PM7_Electronigativity_ev 4.2975

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 2.1999411852293034

OPENEYE_Name 8-benzyl-9~{H}-purine-2,6-diamine

SMILES c1ccc(cc1)Cc2nc3c([nH]2)nc(nc3N)N

Canonical_SMILES Nc1nc(N)c2c(n1)[nH]c(n2)Cc1ccccc1

InChI 1/C12H12N6/c13-10-9-11(18-12(14)17-10)16-8(15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,13,14,15,16,17,18)/f/h16H,13-14H2

InChI_3D 1S/C12H12N6/c13-10-9-11(18-12(14)17-10)16-8(15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,13,14,15,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,12,6,10,7,9,8,11,17,18,13,16,15,14/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s6s10;s7d10;s8d11;d9s11;s8s10;s9;s11;s1;s2;s3;s4;s5;s12;s12;s16;s17;s17;s18;s18;/rC:6.4282,-1.0113,0;5.9308,-1.8788,0;5.9306,-.1438,0;4.9256,-1.8789,0;4.9254,-.1439,0;4.4178,-1.0114,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;3.4178,-1.0114,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;6.9282,-1.0112,0;6.1814,-2.3114,0;6.1813,.2889,0;4.6769,-2.3126,0;4.6767,.2899,0;3.4178,-1.5114,0;3.4178,-.5114,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL102303_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102303_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102303_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102303_t0.sdf

Formula	C₁₂H₁₂N₆
MW	240.27
InChIKey	AFWYNOWVYKOMGZ-GSNDPFLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
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	1.34
logP	2.2705
PSA	106.5
MR	69.9455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.46319
PM7_Total_Energy_ev	-2752.58376
PM7_Electronic_Energy_ev	-17862.43342
PM7_Dipole_Debye	1.14726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	263.56
PM7_COSMO_Volue_cubic_ang	278.24
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-4.2975
PM7_Electronigativity_ev	4.2975
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	2.1999411852293034
OPENEYE_Name	8-benzyl-9~{H}-purine-2,6-diamine
SMILES	c1ccc(cc1)Cc2nc3c([nH]2)nc(nc3N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)[nH]c(n2)Cc1ccccc1
InChI	1/C12H12N6/c13-10-9-11(18-12(14)17-10)16-8(15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,13,14,15,16,17,18)/f/h16H,13-14H2
InChI_3D	1S/C12H12N6/c13-10-9-11(18-12(14)17-10)16-8(15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,13,14,15,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,12,6,10,7,9,8,11,17,18,13,16,15,14/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s6s10;s7d10;s8d11;d9s11;s8s10;s9;s11;s1;s2;s3;s4;s5;s12;s12;s16;s17;s17;s18;s18;/rC:6.4282,-1.0113,0;5.9308,-1.8788,0;5.9306,-.1438,0;4.9256,-1.8789,0;4.9254,-.1439,0;4.4178,-1.0114,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;3.4178,-1.0114,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;6.9282,-1.0112,0;6.1814,-2.3114,0;6.1813,.2889,0;4.6769,-2.3126,0;4.6767,.2899,0;3.4178,-1.5114,0;3.4178,-.5114,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL102303_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102303_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102303_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102303_t0.sdf