CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198858 (2541804)

Formula C₂₁H₁₉FN₆O

MW 390.42

InChIKey GPOYFENWQYULOI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

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 2.72

logP 3.5622

PSA 77.23

MR 107.04

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.37031

PM7_Total_Energy_ev -4711.81682

PM7_Electronic_Energy_ev -37416.61515

PM7_Dipole_Debye 5.82856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 394.05

PM7_COSMO_Volue_cubic_ang 448.36

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 3.0819437086092716

OPENEYE_Name 8-(2,6-dimethyl-3-pyridyl)-~{N}-[(5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

SMILES c1cc(nc(c1c2c3nncn3c(nc2)NCc4c5c(ccc4F)OCC5)C)C

Canonical_SMILES Cc1ccc(c(n1)C)c1cnc(n2c1nnc2)NCc1c(F)ccc2c1CCO2

InChI 1/C21H19FN6O/c1-12-3-4-14(13(2)26-12)17-10-24-21(28-11-25-27-20(17)28)23-9-16-15-7-8-29-19(15)6-5-18(16)22/h3-6,10-11H,7-9H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H19FN6O/c1-12-3-4-14(13(2)26-12)17-10-24-21(28-11-25-27-20(17)28)23-9-16-15-7-8-29-19(15)6-5-18(16)22/h3-6,10-11H,7-9H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:19,20,4,1,3,2,17,18,21,14,5,11,12,6,7,8,15,10,9,13,16,29,27,25,22,23,24,26,28/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s7;s2d7;s3d8;s4;d6;;;s6s13d14;;s7;s17;s11;s12;s8;d5;d11s12;d13s22;s14d16;s5s13s16;s16s21;s9s18;s10;s1;s2;s3;s4;s5;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;/rC:.0027,2.7592,0;-2.6084,-4.5066,0;-2.6013,-3.5009,0;-.0017,3.7592,0;2.6938,-1.3184,0;.868,2.2579,0;-.8623,-4.5027,0;-.8652,-3.5027,0;-1.735,-5.0053,0;-1.7297,-2.999,0;.8681,4.2631,0;1.7378,2.7618,0;1.736,0,0;;.868,.5079,0;.868,-1.5037,0;-.1146,-5.1774,0;-.5252,-6.097,0;.8637,5.263,0;2.6031,2.2605,0;.0011,-3.0032,0;3.2858,-.5036,0;1.7423,3.7669,0;2.6938,.311,0;0,-1.0058,0;1.736,-1.0071,0;.8674,-2.5037,0;-1.5266,-5.9905,0;-1.7272,-1.999,0;-.43,2.5085,0;-3.0416,-4.7562,0;-3.0333,-3.2492,0;-.4354,4.0079,0;2.8483,-1.7939,0;-.4337,.2487,0;.3182,-5.4278,0;.1797,-4.7732,0;-.6297,-6.586,0;-.0498,-6.2521,0;.3637,5.2608,0;1.3637,5.2652,0;.8615,5.763,0;2.8537,2.6931,0;3.0357,2.0098,0;2.3524,1.8278,0;.2509,-3.4364,0;-.2486,-2.5701,0;1.3003,-2.7539,0;

Duplicates CHEMBL5198858

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198858.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198858.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198858.sdf

Formula	C₂₁H₁₉FN₆O
MW	390.42
InChIKey	GPOYFENWQYULOI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
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	2.72
logP	3.5622
PSA	77.23
MR	107.04
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.37031
PM7_Total_Energy_ev	-4711.81682
PM7_Electronic_Energy_ev	-37416.61515
PM7_Dipole_Debye	5.82856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	394.05
PM7_COSMO_Volue_cubic_ang	448.36
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	3.0819437086092716
OPENEYE_Name	8-(2,6-dimethyl-3-pyridyl)-~{N}-[(5-fluoro-2,3-dihydrobenzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILES	c1cc(nc(c1c2c3nncn3c(nc2)NCc4c5c(ccc4F)OCC5)C)C
Canonical_SMILES	Cc1ccc(c(n1)C)c1cnc(n2c1nnc2)NCc1c(F)ccc2c1CCO2
InChI	1/C21H19FN6O/c1-12-3-4-14(13(2)26-12)17-10-24-21(28-11-25-27-20(17)28)23-9-16-15-7-8-29-19(15)6-5-18(16)22/h3-6,10-11H,7-9H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H19FN6O/c1-12-3-4-14(13(2)26-12)17-10-24-21(28-11-25-27-20(17)28)23-9-16-15-7-8-29-19(15)6-5-18(16)22/h3-6,10-11H,7-9H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:19,20,4,1,3,2,17,18,21,14,5,11,12,6,7,8,15,10,9,13,16,29,27,25,22,23,24,26,28/F:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s7;s2d7;s3d8;s4;d6;;;s6s13d14;;s7;s17;s11;s12;s8;d5;d11s12;d13s22;s14d16;s5s13s16;s16s21;s9s18;s10;s1;s2;s3;s4;s5;s14;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;/rC:.0027,2.7592,0;-2.6084,-4.5066,0;-2.6013,-3.5009,0;-.0017,3.7592,0;2.6938,-1.3184,0;.868,2.2579,0;-.8623,-4.5027,0;-.8652,-3.5027,0;-1.735,-5.0053,0;-1.7297,-2.999,0;.8681,4.2631,0;1.7378,2.7618,0;1.736,0,0;;.868,.5079,0;.868,-1.5037,0;-.1146,-5.1774,0;-.5252,-6.097,0;.8637,5.263,0;2.6031,2.2605,0;.0011,-3.0032,0;3.2858,-.5036,0;1.7423,3.7669,0;2.6938,.311,0;0,-1.0058,0;1.736,-1.0071,0;.8674,-2.5037,0;-1.5266,-5.9905,0;-1.7272,-1.999,0;-.43,2.5085,0;-3.0416,-4.7562,0;-3.0333,-3.2492,0;-.4354,4.0079,0;2.8483,-1.7939,0;-.4337,.2487,0;.3182,-5.4278,0;.1797,-4.7732,0;-.6297,-6.586,0;-.0498,-6.2521,0;.3637,5.2608,0;1.3637,5.2652,0;.8615,5.763,0;2.8537,2.6931,0;3.0357,2.0098,0;2.3524,1.8278,0;.2509,-3.4364,0;-.2486,-2.5701,0;1.3003,-2.7539,0;
Duplicates	CHEMBL5198858
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198858.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198858.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198858.sdf