CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195196_p0 (2537881)

Formula C₂₈H₂₃F₆N₅O₃

MW 591.52

InChIKey MNSQQYMBNXXVIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.96

logP 5.5923

PSA 84.59

MR 144.875

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.08718

PM7_Total_Energy_ev -8358.3837

PM7_Electronic_Energy_ev -67819.57531

PM7_Dipole_Debye 8.1528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -1.811

PM7_COSMO_Area_square_ang 533.39

PM7_COSMO_Volue_cubic_ang 638.48

PM7_Electron_Affinity_ev 1.811

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -5.5715

PM7_Electronigativity_ev 5.5715

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 4.127325122988964

OPENEYE_Name [4-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone

SMILES c1ccc(c(c1)CN2CCN(CC2)C(=O)c3ccc(nc3)c4nc(no4)c5ccc(cc5)C(F)(F)F)OCC(F)(F)F

Canonical_SMILES O=C(c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CCN(CC1)Cc1ccccc1OCC(F)(F)F

InChI 1/C28H23F6N5O3/c29-27(30,31)17-41-23-4-2-1-3-20(23)16-38-11-13-39(14-12-38)26(40)19-7-10-22(35-15-19)25-36-24(37-42-25)18-5-8-21(9-6-18)28(32,33)34/h1-10,15H,11-14,16-17H2

InChI_3D 1S/C28H23F6N5O3/c29-27(30,31)17-41-23-4-2-1-3-20(23)16-38-11-13-39(14-12-38)26(40)19-7-10-22(35-15-19)25-36-24(37-42-25)18-5-8-21(9-6-18)28(32,33)34/h1-10,15H,11-14,16-17H2

AuxInfo 1/0/N:1,2,6,9,3,4,5,7,8,10,23,24,21,22,11,25,26,12,13,15,14,17,16,18,19,20,28,27,40,41,42,37,38,39,29,30,31,33,32,34,36,35/E:(5,6)(8,9)(11,12)(13,14)(29,30,31)(32,33,34)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5d11;s7d8;d6;d9s15;s10;s12;s17;s13;;;s21;s22;s15;;s14;s26;s11d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s31;s16s26;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:7.5896,3.6231,0;8.4579,3.1269,0;-4.2225,4.2137,0;-2.6385,4.9215,0;;6.7229,3.1243,0;-4.6326,5.1314,0;-3.0485,5.8392,0;8.4594,2.1217,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;-4.0477,5.9488,0;6.7244,2.1191,0;7.5926,1.6127,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;5.8576,1.6204,0;8.4609,.114,0;-4.4556,6.8618,0;9.3277,-.3847,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-2.6464,1.5878,0;7.5941,.6127,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;9.8264,.4821,0;8.829,-1.2515,0;10.1944,-.8834,0;7.5889,4.1231,0;8.8901,3.3782,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;6.2898,3.3743,0;-5.1301,5.1815,0;-2.754,6.2432,0;8.8935,1.8736,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;6.107,1.187,0;5.6082,2.0537,0;8.2115,-.3194,0;8.7102,.5474,0;

Duplicates CHEMBL5195196_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195196_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195196_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195196_p0.sdf

Formula	C₂₈H₂₃F₆N₅O₃
MW	591.52
InChIKey	MNSQQYMBNXXVIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.96
logP	5.5923
PSA	84.59
MR	144.875
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.08718
PM7_Total_Energy_ev	-8358.3837
PM7_Electronic_Energy_ev	-67819.57531
PM7_Dipole_Debye	8.1528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-1.811
PM7_COSMO_Area_square_ang	533.39
PM7_COSMO_Volue_cubic_ang	638.48
PM7_Electron_Affinity_ev	1.811
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-5.5715
PM7_Electronigativity_ev	5.5715
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	4.127325122988964
OPENEYE_Name	[4-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone
SMILES	c1ccc(c(c1)CN2CCN(CC2)C(=O)c3ccc(nc3)c4nc(no4)c5ccc(cc5)C(F)(F)F)OCC(F)(F)F
Canonical_SMILES	O=C(c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CCN(CC1)Cc1ccccc1OCC(F)(F)F
InChI	1/C28H23F6N5O3/c29-27(30,31)17-41-23-4-2-1-3-20(23)16-38-11-13-39(14-12-38)26(40)19-7-10-22(35-15-19)25-36-24(37-42-25)18-5-8-21(9-6-18)28(32,33)34/h1-10,15H,11-14,16-17H2
InChI_3D	1S/C28H23F6N5O3/c29-27(30,31)17-41-23-4-2-1-3-20(23)16-38-11-13-39(14-12-38)26(40)19-7-10-22(35-15-19)25-36-24(37-42-25)18-5-8-21(9-6-18)28(32,33)34/h1-10,15H,11-14,16-17H2
AuxInfo	1/0/N:1,2,6,9,3,4,5,7,8,10,23,24,21,22,11,25,26,12,13,15,14,17,16,18,19,20,28,27,40,41,42,37,38,39,29,30,31,33,32,34,36,35/E:(5,6)(8,9)(11,12)(13,14)(29,30,31)(32,33,34)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;s2;d5;;s3d4;s5d11;s7d8;d6;d9s15;s10;s12;s17;s13;;;s21;s22;s15;;s14;s26;s11d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s31;s16s26;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:7.5896,3.6231,0;8.4579,3.1269,0;-4.2225,4.2137,0;-2.6385,4.9215,0;;6.7229,3.1243,0;-4.6326,5.1314,0;-3.0485,5.8392,0;8.4594,2.1217,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;-4.0477,5.9488,0;6.7244,2.1191,0;7.5926,1.6127,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;2.3818,-.3797,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;5.8576,1.6204,0;8.4609,.114,0;-4.4556,6.8618,0;9.3277,-.3847,0;0,2.0104,0;-1.8394,2.9946,0;-3.3203,2.3329,0;3.2485,.119,0;4.9909,1.1216,0;2.3803,-1.3797,0;-2.6464,1.5878,0;7.5941,.6127,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;9.8264,.4821,0;8.829,-1.2515,0;10.1944,-.8834,0;7.5889,4.1231,0;8.8901,3.3782,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;6.2898,3.3743,0;-5.1301,5.1815,0;-2.754,6.2432,0;8.8935,1.8736,0;-1.3001,.2469,0;1.3012,1.7514,0;2.7548,1.032,0;3.0764,1.589,0;4.4329,-.7684,0;3.7898,-.7666,0;3.7968,2.0032,0;4.4389,2.0041,0;5.4765,.2009,0;5.153,-.3537,0;6.107,1.187,0;5.6082,2.0537,0;8.2115,-.3194,0;8.7102,.5474,0;
Duplicates	CHEMBL5195196_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195196_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195196_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195196_p0.sdf