CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196843 (2539684)

Formula C₂₉H₂₁F₆N₅O₄

MW 617.52

InChIKey IAOVNJHSFSFVEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.85

logP 5.5896

PSA 101.66

MR 150.2

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.35475

PM7_Total_Energy_ev -8749.78505

PM7_Electronic_Energy_ev -66786.81483

PM7_Dipole_Debye 5.03686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev -1.928

PM7_COSMO_Area_square_ang 575.08

PM7_COSMO_Volue_cubic_ang 652.06

PM7_Electron_Affinity_ev 1.928

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -5.7165

PM7_Electronigativity_ev 5.7165

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 4.312837831595618

OPENEYE_Name (~{E})-3-[4-(trifluoromethoxy)phenyl]-1-[4-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carbonyl]piperazin-1-yl]prop-2-en-1-one

SMILES c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CCN(CC4)C(=O)C=Cc5ccc(cc5)OC(F)(F)F)C(F)(F)F

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

InChI 1/C29H21F6N5O4/c30-28(31,32)21-7-4-19(5-8-21)25-37-26(44-38-25)23-11-6-20(17-36-23)27(42)40-15-13-39(14-16-40)24(41)12-3-18-1-9-22(10-2-18)43-29(33,34)35/h1-12,17H,13-16H2

InChI_3D 1S/C29H21F6N5O4/c30-28(31,32)21-7-4-19(5-8-21)25-37-26(44-38-25)23-11-6-20(17-36-23)27(42)40-15-13-39(14-16-40)24(41)12-3-18-1-9-22(10-2-18)43-29(33,34)35/h1-12,17H,13-16H2/b12-3+

AuxInfo 1/0/N:3,4,20,1,2,5,6,7,8,9,10,21,26,27,24,25,11,13,12,14,15,16,17,23,18,19,22,28,29,39,40,41,42,43,44,30,31,32,34,33,36,35,38,37/E:(1,2)(4,5)(7,8)(9,10)(13,14)(15,16)(30,31,32)(33,34,35)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s6d7;s8d9;s10;s12;s17;s13;w20;s14;s21;;;s24;s25;s15;;s11d17;s18d19;d18;s22s24s25;s23s26s27;d22;d23;s19s32;s16s29;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;9.3203,1.6179,0;8.4506,.1166,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;10.1901,1.114,0;9.3204,-.3873,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;8.455,1.1166,0;.8675,.4975,0;-4.0477,5.9488,0;10.1946,.1089,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;7.5897,1.6178,0;6.7229,1.1191,0;2.3818,-.3797,0;5.8576,1.6204,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;-4.4556,6.8618,0;12.5756,-.2696,0;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;5.8591,2.6204,0;-2.6464,1.5878,0;11.7088,-.7683,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;12.0768,.5972,0;13.0743,-1.1363,0;13.4423,.2292,0;-4.5153,3.8083,0;-2.1412,4.8691,0;9.3203,2.1179,0;8.0169,-.1322,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;10.6227,1.3647,0;9.3182,-.8873,0;-1.3001,.2469,0;1.3012,1.7514,0;7.5904,2.1178,0;6.7222,.6191,0;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;

Duplicates CHEMBL5196843

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196843.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196843.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196843.sdf

Formula	C₂₉H₂₁F₆N₅O₄
MW	617.52
InChIKey	IAOVNJHSFSFVEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.85
logP	5.5896
PSA	101.66
MR	150.2
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.35475
PM7_Total_Energy_ev	-8749.78505
PM7_Electronic_Energy_ev	-66786.81483
PM7_Dipole_Debye	5.03686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	-1.928
PM7_COSMO_Area_square_ang	575.08
PM7_COSMO_Volue_cubic_ang	652.06
PM7_Electron_Affinity_ev	1.928
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-5.7165
PM7_Electronigativity_ev	5.7165
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	4.312837831595618
OPENEYE_Name	(~{E})-3-[4-(trifluoromethoxy)phenyl]-1-[4-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridine-3-carbonyl]piperazin-1-yl]prop-2-en-1-one
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CCN(CC4)C(=O)C=Cc5ccc(cc5)OC(F)(F)F)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CCN(CC1)C(=O)/C=C/c1ccc(cc1)OC(F)(F)F
InChI	1/C29H21F6N5O4/c30-28(31,32)21-7-4-19(5-8-21)25-37-26(44-38-25)23-11-6-20(17-36-23)27(42)40-15-13-39(14-16-40)24(41)12-3-18-1-9-22(10-2-18)43-29(33,34)35/h1-12,17H,13-16H2
InChI_3D	1S/C29H21F6N5O4/c30-28(31,32)21-7-4-19(5-8-21)25-37-26(44-38-25)23-11-6-20(17-36-23)27(42)40-15-13-39(14-16-40)24(41)12-3-18-1-9-22(10-2-18)43-29(33,34)35/h1-12,17H,13-16H2/b12-3+
AuxInfo	1/0/N:3,4,20,1,2,5,6,7,8,9,10,21,26,27,24,25,11,13,12,14,15,16,17,23,18,19,22,28,29,39,40,41,42,43,44,30,31,32,34,33,36,35,38,37/E:(1,2)(4,5)(7,8)(9,10)(13,14)(15,16)(30,31,32)(33,34,35)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s6d7;s8d9;s10;s12;s17;s13;w20;s14;s21;;;s24;s25;s15;;s11d17;s18d19;d18;s22s24s25;s23s26s27;d22;d23;s19s32;s16s29;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;9.3203,1.6179,0;8.4506,.1166,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;10.1901,1.114,0;9.3204,-.3873,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;8.455,1.1166,0;.8675,.4975,0;-4.0477,5.9488,0;10.1946,.1089,0;-.8675,1.5027,0;-2.8196,3.2003,0;-1.735,2.0001,0;7.5897,1.6178,0;6.7229,1.1191,0;2.3818,-.3797,0;5.8576,1.6204,0;3.2472,1.119,0;4.1124,-.3846,0;4.1184,1.6203,0;4.9836,.1167,0;-4.4556,6.8618,0;12.5756,-.2696,0;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;5.8591,2.6204,0;-2.6464,1.5878,0;11.7088,-.7683,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;12.0768,.5972,0;13.0743,-1.1363,0;13.4423,.2292,0;-4.5153,3.8083,0;-2.1412,4.8691,0;9.3203,2.1179,0;8.0169,-.1322,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;10.6227,1.3647,0;9.3182,-.8873,0;-1.3001,.2469,0;1.3012,1.7514,0;7.5904,2.1178,0;6.7222,.6191,0;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;
Duplicates	CHEMBL5196843
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196843.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196843.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196843.sdf