CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192813 (2535253)

Formula C₁₉H₂₂F₃N₅O₂

MW 409.41

InChIKey PYIZPPLCBSHXDH-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 3.129

PSA 76.74

MR 108.328

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.35271

PM7_Total_Energy_ev -5548.81638

PM7_Electronic_Energy_ev -43816.23449

PM7_Dipole_Debye 3.20386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 389.74

PM7_COSMO_Volue_cubic_ang 455.24

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -4.6535

PM7_Electronigativity_ev 4.6535

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 2.936279627118644

OPENEYE_Name 5-(2,6-dimorpholino-4-pyridyl)-4-(trifluoromethyl)pyridin-2-amine

SMILES c1c(cc(nc1N2CCOCC2)N3CCOCC3)c4cnc(cc4C(F)(F)F)N

Canonical_SMILES Nc1ncc(c(c1)C(F)(F)F)c1cc(nc(c1)N1CCOCC1)N1CCOCC1

InChI 1/C19H22F3N5O2/c20-19(21,22)15-11-16(23)24-12-14(15)13-9-17(26-1-5-28-6-2-26)25-18(10-13)27-3-7-29-8-4-27/h9-12H,1-8H2,(H2,23,24)/f/h23H2

InChI_3D 1S/C19H22F3N5O2/c20-19(21,22)15-11-16(23)24-12-14(15)13-9-17(26-1-5-28-6-2-26)25-18(10-13)27-3-7-29-8-4-27/h9-12H,1-8H2,(H2,23,24)

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,1,2,3,4,5,6,7,10,8,9,19,27,28,29,24,20,21,22,23,25,26/E:(1,2,3,4)(5,6,7,8)(9,10)(17,18)(20,21,22)(26,27)(28,29)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d4s5;d3s6;s1;d2;s3;;;;;s11;s12;s13;s14;s7;s4d10;d8s9;s8s11s12;s9s13s14;s10;s15s16;s17s18;s19;s19;s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s24;/rC:-.8675,.4975,0;.8675,.4975,0;.8697,-3.2513,0;-.8698,-2.2539,0;;0,-1.75,0;.8653,-2.2513,0;-.8675,1.5027,0;.8675,1.5027,0;-.0001,-3.7552,0;-2.5981,1.4951,0;-1.735,3.0002,0;1.735,3.0002,0;2.5981,1.4951,0;-3.4701,1.9951,0;-2.6071,3.5002,0;2.6071,3.5002,0;3.4701,1.9951,0;1.7306,-1.75,0;-.8743,-3.259,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;.0043,-4.7551,0;-3.479,3.0002,0;3.479,3.0002,0;1.2294,-.8847,0;2.2319,-2.6153,0;2.5959,-1.2488,0;-1.3001,.2469,0;1.3001,.2469,0;1.3034,-3.5,0;-1.3024,-2.0032,0;-2.2748,1.1136,0;-2.918,1.1108,0;-1.565,3.4704,0;-1.2426,2.9139,0;1.2426,2.9139,0;1.565,3.4704,0;2.918,1.1108,0;2.2748,1.1136,0;-3.6388,1.5244,0;-3.9631,2.0785,0;-2.9281,3.8835,0;-2.286,3.8835,0;2.286,3.8835,0;2.9281,3.8835,0;3.9631,2.0785,0;3.6388,1.5244,0;.4384,-5.0032,0;-.4276,-5.0071,0;

Duplicates CHEMBL5192813

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192813.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192813.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192813.sdf

Formula	C₁₉H₂₂F₃N₅O₂
MW	409.41
InChIKey	PYIZPPLCBSHXDH-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	3.129
PSA	76.74
MR	108.328
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.35271
PM7_Total_Energy_ev	-5548.81638
PM7_Electronic_Energy_ev	-43816.23449
PM7_Dipole_Debye	3.20386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	389.74
PM7_COSMO_Volue_cubic_ang	455.24
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-4.6535
PM7_Electronigativity_ev	4.6535
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	2.936279627118644
OPENEYE_Name	5-(2,6-dimorpholino-4-pyridyl)-4-(trifluoromethyl)pyridin-2-amine
SMILES	c1c(cc(nc1N2CCOCC2)N3CCOCC3)c4cnc(cc4C(F)(F)F)N
Canonical_SMILES	Nc1ncc(c(c1)C(F)(F)F)c1cc(nc(c1)N1CCOCC1)N1CCOCC1
InChI	1/C19H22F3N5O2/c20-19(21,22)15-11-16(23)24-12-14(15)13-9-17(26-1-5-28-6-2-26)25-18(10-13)27-3-7-29-8-4-27/h9-12H,1-8H2,(H2,23,24)/f/h23H2
InChI_3D	1S/C19H22F3N5O2/c20-19(21,22)15-11-16(23)24-12-14(15)13-9-17(26-1-5-28-6-2-26)25-18(10-13)27-3-7-29-8-4-27/h9-12H,1-8H2,(H2,23,24)
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,1,2,3,4,5,6,7,10,8,9,19,27,28,29,24,20,21,22,23,25,26/E:(1,2,3,4)(5,6,7,8)(9,10)(17,18)(20,21,22)(26,27)(28,29)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d4s5;d3s6;s1;d2;s3;;;;;s11;s12;s13;s14;s7;s4d10;d8s9;s8s11s12;s9s13s14;s10;s15s16;s17s18;s19;s19;s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s24;/rC:-.8675,.4975,0;.8675,.4975,0;.8697,-3.2513,0;-.8698,-2.2539,0;;0,-1.75,0;.8653,-2.2513,0;-.8675,1.5027,0;.8675,1.5027,0;-.0001,-3.7552,0;-2.5981,1.4951,0;-1.735,3.0002,0;1.735,3.0002,0;2.5981,1.4951,0;-3.4701,1.9951,0;-2.6071,3.5002,0;2.6071,3.5002,0;3.4701,1.9951,0;1.7306,-1.75,0;-.8743,-3.259,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;.0043,-4.7551,0;-3.479,3.0002,0;3.479,3.0002,0;1.2294,-.8847,0;2.2319,-2.6153,0;2.5959,-1.2488,0;-1.3001,.2469,0;1.3001,.2469,0;1.3034,-3.5,0;-1.3024,-2.0032,0;-2.2748,1.1136,0;-2.918,1.1108,0;-1.565,3.4704,0;-1.2426,2.9139,0;1.2426,2.9139,0;1.565,3.4704,0;2.918,1.1108,0;2.2748,1.1136,0;-3.6388,1.5244,0;-3.9631,2.0785,0;-2.9281,3.8835,0;-2.286,3.8835,0;2.286,3.8835,0;2.9281,3.8835,0;3.9631,2.0785,0;3.6388,1.5244,0;.4384,-5.0032,0;-.4276,-5.0071,0;
Duplicates	CHEMBL5192813
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192813.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192813.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192813.sdf