CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192635 (2535043)

Formula C₁₉H₁₆N₆O

MW 344.38

InChIKey ADDFHWGEAOKELS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.8063

PSA 77.23

MR 97.1497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.75218

PM7_Total_Energy_ev -3959.4187

PM7_Electronic_Energy_ev -30262.80327

PM7_Dipole_Debye 8.13059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 354.48

PM7_COSMO_Volue_cubic_ang 395.42

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 3.301658476886851

OPENEYE_Name ~{N}-(2,3-dihydrobenzofuran-4-ylmethyl)-8-(4-pyridyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

SMILES c1cc(c2c(c1)OCC2)CNc3ncc(c4n3cnn4)c5ccncc5

Canonical_SMILES n1ccc(cc1)c1cnc(n2c1nnc2)NCc1cccc2c1CCO2

InChI 1/C19H16N6O/c1-2-14(15-6-9-26-17(15)3-1)10-21-19-22-11-16(13-4-7-20-8-5-13)18-24-23-12-25(18)19/h1-5,7-8,11-12H,6,9-10H2,(H,21,22)/f/h21H

InChI_3D 1S/C19H16N6O/c1-2-14(15-6-9-26-17(15)3-1)10-21-19-22-11-16(13-4-7-20-8-5-13)18-24-23-12-25(18)19/h1-5,7-8,11-12H,6,9-10H2,(H,21,22)

AuxInfo 1/1/N:1,2,3,4,5,17,6,7,18,19,14,8,9,11,10,15,12,13,16,20,25,23,21,22,24,26/E:(4,5)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;;s2d10;d3s10;;;s9s13d14;;s10;s17;s11;s6d7;d8;d13s21;s14d16;s8s13s16;s16s19;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s18;s18;s19;s19;s25;/rC:-2.6013,-3.5009,0;-1.7297,-2.999,0;-2.6084,-4.5066,0;.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;2.6938,-1.3184,0;.868,1.5079,0;-.8623,-4.5027,0;-.8652,-3.5027,0;-1.735,-5.0053,0;1.736,0,0;;.868,.5079,0;.868,-1.5037,0;-.1146,-5.1774,0;-.5252,-6.097,0;.0011,-3.0032,0;.868,3.5183,0;3.2858,-.5036,0;2.6938,.311,0;0,-1.0058,0;1.736,-1.0071,0;.8674,-2.5037,0;-1.5266,-5.9905,0;-3.0333,-3.2492,0;-1.7285,-2.499,0;-3.0416,-4.7562,0;-.4321,1.7548,0;2.1682,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;2.8483,-1.7939,0;-.4337,.2487,0;.3182,-5.4278,0;.1797,-4.7732,0;-.6297,-6.586,0;-.0498,-6.2521,0;.2509,-3.4364,0;-.2486,-2.5701,0;1.3003,-2.7539,0;

Duplicates CHEMBL5192635

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192635.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192635.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192635.sdf

Formula	C₁₉H₁₆N₆O
MW	344.38
InChIKey	ADDFHWGEAOKELS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.8063
PSA	77.23
MR	97.1497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.75218
PM7_Total_Energy_ev	-3959.4187
PM7_Electronic_Energy_ev	-30262.80327
PM7_Dipole_Debye	8.13059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	354.48
PM7_COSMO_Volue_cubic_ang	395.42
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	3.301658476886851
OPENEYE_Name	~{N}-(2,3-dihydrobenzofuran-4-ylmethyl)-8-(4-pyridyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILES	c1cc(c2c(c1)OCC2)CNc3ncc(c4n3cnn4)c5ccncc5
Canonical_SMILES	n1ccc(cc1)c1cnc(n2c1nnc2)NCc1cccc2c1CCO2
InChI	1/C19H16N6O/c1-2-14(15-6-9-26-17(15)3-1)10-21-19-22-11-16(13-4-7-20-8-5-13)18-24-23-12-25(18)19/h1-5,7-8,11-12H,6,9-10H2,(H,21,22)/f/h21H
InChI_3D	1S/C19H16N6O/c1-2-14(15-6-9-26-17(15)3-1)10-21-19-22-11-16(13-4-7-20-8-5-13)18-24-23-12-25(18)19/h1-5,7-8,11-12H,6,9-10H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,4,5,17,6,7,18,19,14,8,9,11,10,15,12,13,16,20,25,23,21,22,24,26/E:(4,5)(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;;s2d10;d3s10;;;s9s13d14;;s10;s17;s11;s6d7;d8;d13s21;s14d16;s8s13s16;s16s19;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s18;s18;s19;s19;s25;/rC:-2.6013,-3.5009,0;-1.7297,-2.999,0;-2.6084,-4.5066,0;.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;2.6938,-1.3184,0;.868,1.5079,0;-.8623,-4.5027,0;-.8652,-3.5027,0;-1.735,-5.0053,0;1.736,0,0;;.868,.5079,0;.868,-1.5037,0;-.1146,-5.1774,0;-.5252,-6.097,0;.0011,-3.0032,0;.868,3.5183,0;3.2858,-.5036,0;2.6938,.311,0;0,-1.0058,0;1.736,-1.0071,0;.8674,-2.5037,0;-1.5266,-5.9905,0;-3.0333,-3.2492,0;-1.7285,-2.499,0;-3.0416,-4.7562,0;-.4321,1.7548,0;2.1682,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;2.8483,-1.7939,0;-.4337,.2487,0;.3182,-5.4278,0;.1797,-4.7732,0;-.6297,-6.586,0;-.0498,-6.2521,0;.2509,-3.4364,0;-.2486,-2.5701,0;1.3003,-2.7539,0;
Duplicates	CHEMBL5192635
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192635.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192635.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192635.sdf