CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102100 (2265)

Formula C₁₉H₁₉N₅O

MW 333.39

InChIKey IJCNVHLDCLZYKG-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 3.552

PSA 86.81

MR 97.6744

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.78974

PM7_Total_Energy_ev -3813.62934

PM7_Electronic_Energy_ev -27778.2258

PM7_Dipole_Debye 2.63682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.193

PM7_LUMO_Energy_ev -1.557

PM7_COSMO_Area_square_ang 386.85

PM7_COSMO_Volue_cubic_ang 398.45

PM7_Electron_Affinity_ev 1.557

PM7_Ionization_Energy_ev 9.193

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -5.375

PM7_Electronigativity_ev 5.375

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 3.783476296490309

OPENEYE_Name 4-pentoxy-6-(2-phenylethynyl)pteridin-2-amine

SMILES C(#Cc1cnc2c(n1)c(nc(n2)N)OCCCCC)c3ccccc3

Canonical_SMILES CCCCCOc1nc(N)nc2c1nc(C#Cc1ccccc1)cn2

InChI 1/C19H19N5O/c1-2-3-7-12-25-18-16-17(23-19(20)24-18)21-13-15(22-16)11-10-14-8-5-4-6-9-14/h4-6,8-9,13H,2-3,7,12H2,1H3,(H2,20,21,23,24)/f/h20H2

InChI_3D 1S/C19H19N5O/c1-2-3-7-12-25-18-16-17(23-19(20)24-18)21-13-15(22-16)11-10-14-8-5-4-6-9-14/h4-6,8-9,13H,2-3,7,12H2,1H3,(H2,20,21,23,24)

AuxInfo 1/1/N:15,16,17,3,4,5,18,6,7,1,2,19,8,9,10,11,12,13,14,24,20,21,22,23,25/E:(5,6)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s1d6s7;s2d8;;s11;s11;;;s15;s16;s17;s18;s8d12;s10d11;s12d14;d13s14;s14;s13s19;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;/rC:-1.7306,-1.0025,0;-.8653,-.5012,0;-4.3356,-2.5114,0;-4.3399,-1.5113,0;-3.4703,-3.0127,0;-3.4701,-1.0075,0;-2.6004,-2.5088,0;0,1.0057,0;-2.5959,-1.5037,0;;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7268,-4.7484,0;-.8607,-4.2485,0;.0053,-3.7486,0;.8714,-3.2487,0;1.7375,-2.7488,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6036,-2.2489,0;-4.7682,-2.762,0;-4.7736,-1.2626,0;-3.4703,-3.5127,0;-3.4723,-.5075,0;-2.1678,-2.7595,0;-.4337,1.2544,0;-1.9768,-4.3153,0;-1.4769,-5.1814,0;-2.1599,-4.9983,0;-.6108,-4.6815,0;-1.1107,-3.8154,0;.2553,-4.1816,0;-.2446,-3.3155,0;1.1214,-3.6817,0;.6215,-2.8157,0;1.9875,-3.1818,0;1.4876,-2.3158,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates CHEMBL102100

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102100.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102100.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102100.sdf

Formula	C₁₉H₁₉N₅O
MW	333.39
InChIKey	IJCNVHLDCLZYKG-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	3.552
PSA	86.81
MR	97.6744
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.78974
PM7_Total_Energy_ev	-3813.62934
PM7_Electronic_Energy_ev	-27778.2258
PM7_Dipole_Debye	2.63682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.193
PM7_LUMO_Energy_ev	-1.557
PM7_COSMO_Area_square_ang	386.85
PM7_COSMO_Volue_cubic_ang	398.45
PM7_Electron_Affinity_ev	1.557
PM7_Ionization_Energy_ev	9.193
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-5.375
PM7_Electronigativity_ev	5.375
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	3.783476296490309
OPENEYE_Name	4-pentoxy-6-(2-phenylethynyl)pteridin-2-amine
SMILES	C(#Cc1cnc2c(n1)c(nc(n2)N)OCCCCC)c3ccccc3
Canonical_SMILES	CCCCCOc1nc(N)nc2c1nc(C#Cc1ccccc1)cn2
InChI	1/C19H19N5O/c1-2-3-7-12-25-18-16-17(23-19(20)24-18)21-13-15(22-16)11-10-14-8-5-4-6-9-14/h4-6,8-9,13H,2-3,7,12H2,1H3,(H2,20,21,23,24)/f/h20H2
InChI_3D	1S/C19H19N5O/c1-2-3-7-12-25-18-16-17(23-19(20)24-18)21-13-15(22-16)11-10-14-8-5-4-6-9-14/h4-6,8-9,13H,2-3,7,12H2,1H3,(H2,20,21,23,24)
AuxInfo	1/1/N:15,16,17,3,4,5,18,6,7,1,2,19,8,9,10,11,12,13,14,24,20,21,22,23,25/E:(5,6)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s1d6s7;s2d8;;s11;s11;;;s15;s16;s17;s18;s8d12;s10d11;s12d14;d13s14;s14;s13s19;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;/rC:-1.7306,-1.0025,0;-.8653,-.5012,0;-4.3356,-2.5114,0;-4.3399,-1.5113,0;-3.4703,-3.0127,0;-3.4701,-1.0075,0;-2.6004,-2.5088,0;0,1.0057,0;-2.5959,-1.5037,0;;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7268,-4.7484,0;-.8607,-4.2485,0;.0053,-3.7486,0;.8714,-3.2487,0;1.7375,-2.7488,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6036,-2.2489,0;-4.7682,-2.762,0;-4.7736,-1.2626,0;-3.4703,-3.5127,0;-3.4723,-.5075,0;-2.1678,-2.7595,0;-.4337,1.2544,0;-1.9768,-4.3153,0;-1.4769,-5.1814,0;-2.1599,-4.9983,0;-.6108,-4.6815,0;-1.1107,-3.8154,0;.2553,-4.1816,0;-.2446,-3.3155,0;1.1214,-3.6817,0;.6215,-2.8157,0;1.9875,-3.1818,0;1.4876,-2.3158,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	CHEMBL102100
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102100.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102100.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102100.sdf