CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103108_t1 (3203)

Formula C₁₈H₁₄N₆

MW 314.35

InChIKey RCCHYDIYHWKCTL-VUVPTNNRNA-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 134.95194

PM7_Total_Energy_ev -3515.60092

PM7_Electronic_Energy_ev -26989.90963

PM7_Dipole_Debye 6.7537

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 319.56

PM7_COSMO_Volue_cubic_ang 354.2

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -4.635

PM7_Electronigativity_ev 4.635

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 2.787133497664764

OPENEYE_Name 8-(9~{H}-fluoren-9-yl)-7~{H}-purine-2,6-diamine

SMILES c1ccc2c(c1)-c3ccccc3C2c4[nH]c5c(n4)nc(nc5N)N

Canonical_SMILES Nc1nc2nc([nH]c2c(n1)N)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/h21H,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;s13s16;s14d17;d15s17;s14d16;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s23;s23;s24;s24;/rC:4.263,-4.0091,0;7.1778,-.8254,0;3.3462,-3.5936,0;6.6801,.0564,0;5.084,-3.4233,0;6.661,-1.6953,0;3.2505,-2.5925,0;5.6655,.0683,0;4.9809,-2.425,0;5.654,-1.6855,0;4.0641,-2.0095,0;5.1562,-.8037,0;.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;4.3114,-4.5068,0;7.6777,-.831,0;2.9393,-3.8843,0;6.9348,.4867,0;5.5397,-3.6291,0;6.9061,-2.1311,0;2.7954,-2.3854,0;5.4192,.5034,0;4.1161,-.5141,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL103108_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103108_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103108_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103108_t1.sdf

Formula	C₁₈H₁₄N₆
MW	314.35
InChIKey	RCCHYDIYHWKCTL-VUVPTNNRNA-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	134.95194
PM7_Total_Energy_ev	-3515.60092
PM7_Electronic_Energy_ev	-26989.90963
PM7_Dipole_Debye	6.7537
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	319.56
PM7_COSMO_Volue_cubic_ang	354.2
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-4.635
PM7_Electronigativity_ev	4.635
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	2.787133497664764
OPENEYE_Name	8-(9~{H}-fluoren-9-yl)-7~{H}-purine-2,6-diamine
SMILES	c1ccc2c(c1)-c3ccccc3C2c4[nH]c5c(n4)nc(nc5N)N
Canonical_SMILES	Nc1nc2nc([nH]c2c(n1)N)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/h21H,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;s13s16;s14d17;d15s17;s14d16;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s23;s23;s24;s24;/rC:4.263,-4.0091,0;7.1778,-.8254,0;3.3462,-3.5936,0;6.6801,.0564,0;5.084,-3.4233,0;6.661,-1.6953,0;3.2505,-2.5925,0;5.6655,.0683,0;4.9809,-2.425,0;5.654,-1.6855,0;4.0641,-2.0095,0;5.1562,-.8037,0;.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;4.3114,-4.5068,0;7.6777,-.831,0;2.9393,-3.8843,0;6.9348,.4867,0;5.5397,-3.6291,0;6.9061,-2.1311,0;2.7954,-2.3854,0;5.4192,.5034,0;4.1161,-.5141,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL103108_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103108_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103108_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103108_t1.sdf