CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188219 (2530176)

Formula C₁₈H₂₀N₆O₂

MW 352.4

InChIKey LECDILCQLYUBAL-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.9445

PSA 97.84

MR 96.6094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.14568

PM7_Total_Energy_ev -4186.43259

PM7_Electronic_Energy_ev -31141.97752

PM7_Dipole_Debye 4.62909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 376.42

PM7_COSMO_Volue_cubic_ang 407.88

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 2.7781902503293807

OPENEYE_Name 3-methyl-~{N}-[5-(5-tetrahydropyran-4-yloxy-2-pyridyl)-1~{H}-1,2,4-triazol-3-yl]pyridin-2-amine

SMILES c1cc(c(nc1)Nc2nc([nH]n2)c3ccc(cn3)OC4CCOCC4)C

Canonical_SMILES Cc1cccnc1Nc1n[nH]c(n1)c1ccc(cn1)OC1CCOCC1

InChI 1/C18H20N6O2/c1-12-3-2-8-19-16(12)21-18-22-17(23-24-18)15-5-4-14(11-20-15)26-13-6-9-25-10-7-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H2,19,21,22,23,24)/f/h21,23H

InChI_3D 1S/C18H20N6O2/c1-12-3-2-8-19-16(12)21-18-22-17(23-24-18)15-5-4-14(11-20-15)26-13-6-9-25-10-7-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H2,19,21,22,23,24)

AuxInfo 1/1/N:18,1,2,3,4,13,14,5,15,16,6,7,17,8,9,10,11,12,20,19,24,21,23,22,25,26/E:(6,7)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;d7;s9;;;;s13;s14;s13s14;s7;s6d9;d5s10;d11s12;d12;s11s22;s10s12;s15s16;s8s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s23;s24;/rC:-.8675,.4975,0;;.4813,7.076,0;1.068,6.2662,0;-.8675,1.5027,0;-.9268,6.0621,0;.8675,.4975,0;-.514,6.9787,0;.6552,5.3497,0;.8675,1.5027,0;1.2419,4.5399,0;1.7379,3.0001,0;-3.7382,7.1814,0;-2.7612,8.6151,0;-4.5689,7.7474,0;-3.5918,9.1812,0;-2.8386,7.6181,0;1.7328,-.0038,0;-.3443,5.243,0;0,2.0104,0;.9287,3.5902,0;2.5507,3.5855,0;2.2423,4.5416,0;1.735,2.0001,0;-4.4999,8.7502,0;-1.0971,7.791,0;-1.3001,.2469,0;0,-.5,0;.6866,7.5319,0;1.5654,6.317,0;-1.3012,1.7514,0;-1.4244,6.0135,0;-3.4455,6.776,0;-4.0869,6.823,0;-2.5552,9.0707,0;-2.2768,8.4909,0;-4.7735,7.2912,0;-5.0539,7.8688,0;-3.8822,9.5882,0;-3.2421,9.5385,0;-2.7026,7.1369,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.5363,4.946,0;2.1673,1.7489,0;

Duplicates CHEMBL5188219

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188219.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188219.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188219.sdf

Formula	C₁₈H₂₀N₆O₂
MW	352.4
InChIKey	LECDILCQLYUBAL-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.9445
PSA	97.84
MR	96.6094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.14568
PM7_Total_Energy_ev	-4186.43259
PM7_Electronic_Energy_ev	-31141.97752
PM7_Dipole_Debye	4.62909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	376.42
PM7_COSMO_Volue_cubic_ang	407.88
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	2.7781902503293807
OPENEYE_Name	3-methyl-~{N}-[5-(5-tetrahydropyran-4-yloxy-2-pyridyl)-1~{H}-1,2,4-triazol-3-yl]pyridin-2-amine
SMILES	c1cc(c(nc1)Nc2nc([nH]n2)c3ccc(cn3)OC4CCOCC4)C
Canonical_SMILES	Cc1cccnc1Nc1n[nH]c(n1)c1ccc(cn1)OC1CCOCC1
InChI	1/C18H20N6O2/c1-12-3-2-8-19-16(12)21-18-22-17(23-24-18)15-5-4-14(11-20-15)26-13-6-9-25-10-7-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H2,19,21,22,23,24)/f/h21,23H
InChI_3D	1S/C18H20N6O2/c1-12-3-2-8-19-16(12)21-18-22-17(23-24-18)15-5-4-14(11-20-15)26-13-6-9-25-10-7-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H2,19,21,22,23,24)
AuxInfo	1/1/N:18,1,2,3,4,13,14,5,15,16,6,7,17,8,9,10,11,12,20,19,24,21,23,22,25,26/E:(6,7)(9,10)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;d7;s9;;;;s13;s14;s13s14;s7;s6d9;d5s10;d11s12;d12;s11s22;s10s12;s15s16;s8s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s23;s24;/rC:-.8675,.4975,0;;.4813,7.076,0;1.068,6.2662,0;-.8675,1.5027,0;-.9268,6.0621,0;.8675,.4975,0;-.514,6.9787,0;.6552,5.3497,0;.8675,1.5027,0;1.2419,4.5399,0;1.7379,3.0001,0;-3.7382,7.1814,0;-2.7612,8.6151,0;-4.5689,7.7474,0;-3.5918,9.1812,0;-2.8386,7.6181,0;1.7328,-.0038,0;-.3443,5.243,0;0,2.0104,0;.9287,3.5902,0;2.5507,3.5855,0;2.2423,4.5416,0;1.735,2.0001,0;-4.4999,8.7502,0;-1.0971,7.791,0;-1.3001,.2469,0;0,-.5,0;.6866,7.5319,0;1.5654,6.317,0;-1.3012,1.7514,0;-1.4244,6.0135,0;-3.4455,6.776,0;-4.0869,6.823,0;-2.5552,9.0707,0;-2.2768,8.4909,0;-4.7735,7.2912,0;-5.0539,7.8688,0;-3.8822,9.5882,0;-3.2421,9.5385,0;-2.7026,7.1369,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;2.5363,4.946,0;2.1673,1.7489,0;
Duplicates	CHEMBL5188219
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188219.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188219.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188219.sdf