CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105906_t1 (6165)

Formula C₁₅H₁₂N₆

MW 276.3

InChIKey YRISPDBQPSSHOF-BZRZKOEUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 1

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 2.3

logP 3.4999

PSA 106.5

MR 83.4345

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.80128

PM7_Total_Energy_ev -3120.09232

PM7_Electronic_Energy_ev -21327.62015

PM7_Dipole_Debye 6.54187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 290.58

PM7_COSMO_Volue_cubic_ang 306.13

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 7.293

PM7_Global_Hardness_ev 3.6465

PM7_Global_Softness_ev 0.2742355683532154

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -0.911625

PM7_Electrophilicity_ev 3.295558240778829

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

SMILES c1ccc2cc(ccc2c1)c3[nH]c4c(n3)nc(nc4N)N

Canonical_SMILES Nc1nc2nc([nH]c2c(n1)N)c1ccc2c(c1)cccc2

InChI 1/C15H12N6/c16-12-11-14(21-15(17)19-12)20-13(18-11)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H5,16,17,18,19,20,21)/f/h18H,16-17H2

InChI_3D 1S/C15H12N6/c16-12-11-14(21-15(17)19-12)20-13(18-11)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H5,16,17,18,19,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,12,15,20,21,16,18,19,17/F:m/rA:33nCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;d11;s11;s10;;s11s14;s12d15;d13s15;s12d14;s13;s15;s1;s2;s3;s4;s5;s6;s7;s16;s20;s20;s21;s21;/rC:6.9297,-1.8761,0;6.4267,-2.7469,0;6.4272,-1.0109,0;5.4211,-2.7525,0;4.9246,-.1417,0;3.9197,-.1399,0;3.9208,-1.8846,0;5.4255,-1.0072,0;4.9236,-1.8787,0;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;7.4297,-1.8755,0;6.6778,-3.1793,0;6.6774,-.578,0;5.1711,-3.1855,0;5.1747,.2912,0;3.6699,.2932,0;3.6719,-2.3182,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL105906_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105906_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105906_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105906_t1.sdf

Formula	C₁₅H₁₂N₆
MW	276.3
InChIKey	YRISPDBQPSSHOF-BZRZKOEUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	1
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	2.3
logP	3.4999
PSA	106.5
MR	83.4345
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.80128
PM7_Total_Energy_ev	-3120.09232
PM7_Electronic_Energy_ev	-21327.62015
PM7_Dipole_Debye	6.54187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	290.58
PM7_COSMO_Volue_cubic_ang	306.13
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	7.293
PM7_Global_Hardness_ev	3.6465
PM7_Global_Softness_ev	0.2742355683532154
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-0.911625
PM7_Electrophilicity_ev	3.295558240778829
OPENEYE_Name	8-(2-naphthyl)-7~{H}-purine-2,6-diamine
SMILES	c1ccc2cc(ccc2c1)c3[nH]c4c(n3)nc(nc4N)N
Canonical_SMILES	Nc1nc2nc([nH]c2c(n1)N)c1ccc2c(c1)cccc2
InChI	1/C15H12N6/c16-12-11-14(21-15(17)19-12)20-13(18-11)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H5,16,17,18,19,20,21)/f/h18H,16-17H2
InChI_3D	1S/C15H12N6/c16-12-11-14(21-15(17)19-12)20-13(18-11)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H5,16,17,18,19,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,14,12,15,20,21,16,18,19,17/F:m/rA:33nCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;d11;s11;s10;;s11s14;s12d15;d13s15;s12d14;s13;s15;s1;s2;s3;s4;s5;s6;s7;s16;s20;s20;s21;s21;/rC:6.9297,-1.8761,0;6.4267,-2.7469,0;6.4272,-1.0109,0;5.4211,-2.7525,0;4.9246,-.1417,0;3.9197,-.1399,0;3.9208,-1.8846,0;5.4255,-1.0072,0;4.9236,-1.8787,0;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;7.4297,-1.8755,0;6.6778,-3.1793,0;6.6774,-.578,0;5.1711,-3.1855,0;5.1747,.2912,0;3.6699,.2932,0;3.6719,-2.3182,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL105906_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105906_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105906_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105906_t1.sdf