CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112249 (13415)

Formula C₁₆H₁₆N₆O

MW 308.34

InChIKey FJTXPRDDULEHMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.1286

PSA 89.41

MR 89.9349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.17193

PM7_Total_Energy_ev -3591.82061

PM7_Electronic_Energy_ev -26214.85419

PM7_Dipole_Debye 4.59196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 327.82

PM7_COSMO_Volue_cubic_ang 355.28

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -4.801

PM7_Electronigativity_ev 4.801

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 2.942251850906306

OPENEYE_Name [8-amino-2-(2-pyridyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-pyrrolidin-1-yl-methanone

SMILES c1ccnc(c1)c2nc3c(cc(cn3n2)C(=O)N4CCCC4)N

Canonical_SMILES O=C(c1cc(N)c2n(c1)nc(n2)c1ccccn1)N1CCCC1

InChI 1/C16H16N6O/c17-12-9-11(16(23)21-7-3-4-8-21)10-22-15(12)19-14(20-22)13-5-1-2-6-18-13/h1-2,5-6,9-10H,3-4,7-8,17H2

InChI_3D 1S/C16H16N6O/c17-12-9-11(16(23)21-7-3-4-8-21)10-22-15(12)19-14(20-22)13-5-1-2-6-18-13/h1-2,5-6,9-10H,3-4,7-8,17H2

AuxInfo 1/0/N:1,2,13,14,3,4,15,16,8,9,11,10,5,6,7,12,22,17,18,19,21,20,23/E:(3,4)(7,8)/rA:39nCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;;;;s7d8;s8d9;s11;;s13;s13;s14;d4s5;s6d7;d6;s7s9s19;s12s15s16;s10;d12;s1;s2;s3;s4;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s22;s22;/rC:5.7858,.3686,0;6.2909,-.4945,0;4.7858,.3685,0;5.791,-1.3665,0;4.2858,-.5035,0;3.2858,-.5036,0;1.736,0,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;-1.5143,-1.8829,0;-2.0139,-4.4255,0;-1.0124,-4.4256,0;-2.3203,-3.4736,0;-.7005,-3.4738,0;4.7859,-1.3755,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-1.5129,-2.8829,0;.868,1.5079,0;-2.381,-1.3841,0;6.0345,.8024,0;6.7909,-.4922,0;4.5351,.8011,0;6.0435,-1.798,0;-.4337,.2487,0;.8677,-2.0037,0;-1.9621,-4.9228,0;-2.5032,-4.5285,0;-.5235,-4.5304,0;-1.0651,-4.9228,0;-2.7772,-3.6767,0;-2.5709,-3.0409,0;-.45,-3.0411,0;-.2441,-3.678,0;1.301,1.7579,0;.435,1.7579,0;

Duplicates CHEMBL112249

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112249.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112249.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112249.sdf

Formula	C₁₆H₁₆N₆O
MW	308.34
InChIKey	FJTXPRDDULEHMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.1286
PSA	89.41
MR	89.9349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.17193
PM7_Total_Energy_ev	-3591.82061
PM7_Electronic_Energy_ev	-26214.85419
PM7_Dipole_Debye	4.59196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	327.82
PM7_COSMO_Volue_cubic_ang	355.28
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-4.801
PM7_Electronigativity_ev	4.801
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	2.942251850906306
OPENEYE_Name	[8-amino-2-(2-pyridyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-pyrrolidin-1-yl-methanone
SMILES	c1ccnc(c1)c2nc3c(cc(cn3n2)C(=O)N4CCCC4)N
Canonical_SMILES	O=C(c1cc(N)c2n(c1)nc(n2)c1ccccn1)N1CCCC1
InChI	1/C16H16N6O/c17-12-9-11(16(23)21-7-3-4-8-21)10-22-15(12)19-14(20-22)13-5-1-2-6-18-13/h1-2,5-6,9-10H,3-4,7-8,17H2
InChI_3D	1S/C16H16N6O/c17-12-9-11(16(23)21-7-3-4-8-21)10-22-15(12)19-14(20-22)13-5-1-2-6-18-13/h1-2,5-6,9-10H,3-4,7-8,17H2
AuxInfo	1/0/N:1,2,13,14,3,4,15,16,8,9,11,10,5,6,7,12,22,17,18,19,21,20,23/E:(3,4)(7,8)/rA:39nCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;;;;s7d8;s8d9;s11;;s13;s13;s14;d4s5;s6d7;d6;s7s9s19;s12s15s16;s10;d12;s1;s2;s3;s4;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s22;s22;/rC:5.7858,.3686,0;6.2909,-.4945,0;4.7858,.3685,0;5.791,-1.3665,0;4.2858,-.5035,0;3.2858,-.5036,0;1.736,0,0;;.868,-1.5037,0;.868,.5079,0;0,-1.0058,0;-1.5143,-1.8829,0;-2.0139,-4.4255,0;-1.0124,-4.4256,0;-2.3203,-3.4736,0;-.7005,-3.4738,0;4.7859,-1.3755,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;-1.5129,-2.8829,0;.868,1.5079,0;-2.381,-1.3841,0;6.0345,.8024,0;6.7909,-.4922,0;4.5351,.8011,0;6.0435,-1.798,0;-.4337,.2487,0;.8677,-2.0037,0;-1.9621,-4.9228,0;-2.5032,-4.5285,0;-.5235,-4.5304,0;-1.0651,-4.9228,0;-2.7772,-3.6767,0;-2.5709,-3.0409,0;-.45,-3.0411,0;-.2441,-3.678,0;1.301,1.7579,0;.435,1.7579,0;
Duplicates	CHEMBL112249
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112249.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112249.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112249.sdf