CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189026 (2531057)

Formula C₁₉H₂₃F₃N₆O₃

MW 440.43

InChIKey BCEYGOFNIRKGDZ-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 1.8849

PSA 109.86

MR 112.092

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.83919

PM7_Total_Energy_ev -6043.65783

PM7_Electronic_Energy_ev -50434.0451

PM7_Dipole_Debye 3.17543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 397.1

PM7_COSMO_Volue_cubic_ang 479.2

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 2.940355290256146

OPENEYE_Name [(3~{R},4~{S})-4-[6-[6-amino-4-(trifluoromethyl)-3-pyridyl]-2-morpholino-pyrimidin-4-yl]morpholin-3-yl]methanol

SMILES c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCOCC4CO)C(F)(F)F

Canonical_SMILES OC[C@@H]1COCCN1c1nc(nc(c1)c1cnc(cc1C(F)(F)F)N)N1CCOCC1

InChI 1/C19H23F3N6O3/c20-19(21,22)14-7-16(23)24-9-13(14)15-8-17(28-3-6-31-11-12(28)10-29)26-18(25-15)27-1-4-30-5-2-27/h7-9,12,29H,1-6,10-11H2,(H2,23,24)/f/h23H2

InChI_3D 1S/C19H23F3N6O3/c20-19(21,22)14-7-16(23)24-9-13(14)15-8-17(28-3-6-31-11-12(28)10-29)26-18(25-15)27-1-4-30-5-2-27/h7-9,12,29H,1-6,10-11H2,(H2,23,24)/t12-/m1/s1

AuxInfo 1/1/N:11,12,10,14,15,13,1,2,3,18,16,17,4,5,6,8,7,9,19,29,30,31,25,20,21,22,24,23,28,27,26/E:(1,2)(4,5)(20,21,22)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1s4;d2s4;s2;s1;;;;;s10;s11;s12;;s16;s17;s5;s3d8;s6d9;d7s9;s7s10s17;s9s11s12;s8;s13s16;s14s15;s18;s19;s19;s19;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s25;s25;s28;/rC:-.8675,.4975,0;3.2515,.1241,0;.8675,1.5027,0;.8675,.4975,0;;2.3818,-.3797,0;4.1168,-.377,0;-.8675,1.5027,0;3.2513,-1.8808,0;5.8475,-.3771,0;2.3903,-3.3821,0;4.1253,-3.3746,0;6.7173,.1268,0;2.3947,-4.3873,0;4.1297,-4.3798,0;5.8476,1.6281,0;4.9778,1.1242,0;4.3753,2.7672,0;0,-1,0;0,2.0104,0;2.3774,-1.3846,0;4.1211,-1.377,0;4.9822,.1242,0;3.2557,-2.8808,0;-1.735,2.0001,0;6.7218,1.1319,0;3.2644,-4.8912,0;4.031,3.7061,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;3.2515,.6241,0;1.3012,1.7514,0;5.5259,-.7599,0;6.169,-.7599,0;2.2182,-2.9126,0;1.8982,-3.4705,0;4.6182,-3.4588,0;4.2934,-2.9037,0;6.888,-.3432,0;7.2099,.2124,0;1.9021,-4.3016,0;2.2238,-4.8572,0;4.3045,-4.8482,0;4.6215,-4.2898,0;6.1669,2.0128,0;5.5249,2.01,0;4.4857,1.0357,0;4.8448,2.9394,0;3.9059,2.5951,0;-2.1673,1.7489,0;-1.7365,2.5001,0;4.3515,4.0899,0;

Duplicates CHEMBL5189026

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189026.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189026.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189026.sdf

Formula	C₁₉H₂₃F₃N₆O₃
MW	440.43
InChIKey	BCEYGOFNIRKGDZ-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	1.8849
PSA	109.86
MR	112.092
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.83919
PM7_Total_Energy_ev	-6043.65783
PM7_Electronic_Energy_ev	-50434.0451
PM7_Dipole_Debye	3.17543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	397.1
PM7_COSMO_Volue_cubic_ang	479.2
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	2.940355290256146
OPENEYE_Name	[(3~{R},4~{S})-4-[6-[6-amino-4-(trifluoromethyl)-3-pyridyl]-2-morpholino-pyrimidin-4-yl]morpholin-3-yl]methanol
SMILES	c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCOCC4CO)C(F)(F)F
Canonical_SMILES	OC[C@@H]1COCCN1c1nc(nc(c1)c1cnc(cc1C(F)(F)F)N)N1CCOCC1
InChI	1/C19H23F3N6O3/c20-19(21,22)14-7-16(23)24-9-13(14)15-8-17(28-3-6-31-11-12(28)10-29)26-18(25-15)27-1-4-30-5-2-27/h7-9,12,29H,1-6,10-11H2,(H2,23,24)/f/h23H2
InChI_3D	1S/C19H23F3N6O3/c20-19(21,22)14-7-16(23)24-9-13(14)15-8-17(28-3-6-31-11-12(28)10-29)26-18(25-15)27-1-4-30-5-2-27/h7-9,12,29H,1-6,10-11H2,(H2,23,24)/t12-/m1/s1
AuxInfo	1/1/N:11,12,10,14,15,13,1,2,3,18,16,17,4,5,6,8,7,9,19,29,30,31,25,20,21,22,24,23,28,27,26/E:(1,2)(4,5)(20,21,22)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1s4;d2s4;s2;s1;;;;;s10;s11;s12;;s16;s17;s5;s3d8;s6d9;d7s9;s7s10s17;s9s11s12;s8;s13s16;s14s15;s18;s19;s19;s19;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s25;s25;s28;/rC:-.8675,.4975,0;3.2515,.1241,0;.8675,1.5027,0;.8675,.4975,0;;2.3818,-.3797,0;4.1168,-.377,0;-.8675,1.5027,0;3.2513,-1.8808,0;5.8475,-.3771,0;2.3903,-3.3821,0;4.1253,-3.3746,0;6.7173,.1268,0;2.3947,-4.3873,0;4.1297,-4.3798,0;5.8476,1.6281,0;4.9778,1.1242,0;4.3753,2.7672,0;0,-1,0;0,2.0104,0;2.3774,-1.3846,0;4.1211,-1.377,0;4.9822,.1242,0;3.2557,-2.8808,0;-1.735,2.0001,0;6.7218,1.1319,0;3.2644,-4.8912,0;4.031,3.7061,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;3.2515,.6241,0;1.3012,1.7514,0;5.5259,-.7599,0;6.169,-.7599,0;2.2182,-2.9126,0;1.8982,-3.4705,0;4.6182,-3.4588,0;4.2934,-2.9037,0;6.888,-.3432,0;7.2099,.2124,0;1.9021,-4.3016,0;2.2238,-4.8572,0;4.3045,-4.8482,0;4.6215,-4.2898,0;6.1669,2.0128,0;5.5249,2.01,0;4.4857,1.0357,0;4.8448,2.9394,0;3.9059,2.5951,0;-2.1673,1.7489,0;-1.7365,2.5001,0;4.3515,4.0899,0;
Duplicates	CHEMBL5189026
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189026.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189026.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189026.sdf