CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103108_t0 (3202)

Formula C₁₈H₁₄N₆

MW 314.35

InChIKey RCCHYDIYHWKCTL-WJVROMGFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 42

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 2.83

logP 3.8403

PSA 106.5

MR 93.4265

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.54314

PM7_Total_Energy_ev -3515.97526

PM7_Electronic_Energy_ev -26809.54439

PM7_Dipole_Debye 0.64641

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 321.85

PM7_COSMO_Volue_cubic_ang 354.55

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -4.5095

PM7_Electronigativity_ev 4.5095

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 2.532767499065886

OPENEYE_Name 8-(9~{H}-fluoren-9-yl)-9~{H}-purine-2,6-diamine

SMILES c1ccc2c(c1)-c3ccccc3C2c4nc5c([nH]4)nc(nc5N)N

Canonical_SMILES Nc1nc(N)c2c(n1)[nH]c(n2)C1c2ccccc2c2c1cccc2

InChI 1/C18H14N6/c19-15-14-17(24-18(20)22-15)23-16(21-14)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H,(H5,19,20,21,22,23,24)/f/h23H,19-20H2

InChI_3D 1S/C18H14N6/c19-15-14-17(24-18(20)22-15)23-16(21-14)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H,(H5,19,20,21,22,23,24)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,18,13,15,16,14,17,23,24,19,21,22,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;d13;s13;;;s11s12s16;s13d16;s14d17;d15s17;s14s16;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s22;s23;s23;s24;s24;/rC:4.2626,1.9863,0;7.1778,-1.197,0;3.3459,1.5707,0;6.6803,-2.0789,0;5.0837,1.4006,0;6.6609,-.3272,0;3.2504,.5696,0;5.6656,-2.0909,0;4.9807,.4023,0;5.654,-.3371,0;4.064,-.0133,0;5.1563,-1.219,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;4.1678,-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;4.311,2.484,0;7.6778,-1.1914,0;2.939,1.8613,0;6.935,-2.5092,0;5.5394,1.6065,0;6.906,.1086,0;2.7953,.3625,0;5.4193,-2.5261,0;4.1162,-1.5087,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL103108_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103108_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103108_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103108_t0.sdf

Formula	C₁₈H₁₄N₆
MW	314.35
InChIKey	RCCHYDIYHWKCTL-WJVROMGFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	42
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	2.83
logP	3.8403
PSA	106.5
MR	93.4265
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.54314
PM7_Total_Energy_ev	-3515.97526
PM7_Electronic_Energy_ev	-26809.54439
PM7_Dipole_Debye	0.64641
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	321.85
PM7_COSMO_Volue_cubic_ang	354.55
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-4.5095
PM7_Electronigativity_ev	4.5095
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	2.532767499065886
OPENEYE_Name	8-(9~{H}-fluoren-9-yl)-9~{H}-purine-2,6-diamine
SMILES	c1ccc2c(c1)-c3ccccc3C2c4nc5c([nH]4)nc(nc5N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)[nH]c(n2)C1c2ccccc2c2c1cccc2
InChI	1/C18H14N6/c19-15-14-17(24-18(20)22-15)23-16(21-14)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H,(H5,19,20,21,22,23,24)/f/h23H,19-20H2
InChI_3D	1S/C18H14N6/c19-15-14-17(24-18(20)22-15)23-16(21-14)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H,(H5,19,20,21,22,23,24)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,18,13,15,16,14,17,23,24,19,21,22,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;d13;s13;;;s11s12s16;s13d16;s14d17;d15s17;s14s16;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s22;s23;s23;s24;s24;/rC:4.2626,1.9863,0;7.1778,-1.197,0;3.3459,1.5707,0;6.6803,-2.0789,0;5.0837,1.4006,0;6.6609,-.3272,0;3.2504,.5696,0;5.6656,-2.0909,0;4.9807,.4023,0;5.654,-.3371,0;4.064,-.0133,0;5.1563,-1.219,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;4.1678,-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;4.311,2.484,0;7.6778,-1.1914,0;2.939,1.8613,0;6.935,-2.5092,0;5.5394,1.6065,0;6.906,.1086,0;2.7953,.3625,0;5.4193,-2.5261,0;4.1162,-1.5087,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL103108_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103108_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103108_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103108_t0.sdf