CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199234_p0 (2542189)

Formula C₂₈H₂₂F₇N₅O₃

MW 609.51

InChIKey VOYQBAQVQFBLEW-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 43

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 2

XLogP3 0

XLogP 5.1

logP 5.7314

PSA 84.59

MR 144.833

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.7449

PM7_Total_Energy_ev -8810.55044

PM7_Electronic_Energy_ev -66724.19461

PM7_Dipole_Debye 6.26197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -1.979

PM7_COSMO_Area_square_ang 564.46

PM7_COSMO_Volue_cubic_ang 643.08

PM7_Electron_Affinity_ev 1.979

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 7.416

PM7_Global_Hardness_ev 3.708

PM7_Global_Softness_ev 0.2696871628910464

PM7_Chemical_Potential_ev -5.687

PM7_Electronigativity_ev 5.687

PM7_Back_Donation_Energy_ev -0.927

PM7_Electrophilicity_ev 4.361106930960086

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

SMILES c1cc(c(cc1c2nc(on2)c3ccc(cn3)C(=O)N4CCN(CC4)Cc5ccc(cc5)OCC(F)(F)F)F)C(F)(F)F

Canonical_SMILES O=C(c1ccc(nc1)c1onc(n1)c1ccc(c(c1)F)C(F)(F)F)N1CCN(CC1)Cc1ccc(cc1)OCC(F)(F)F

InChI 1/C28H22F7N5O3/c29-22-13-18(3-7-21(22)28(33,34)35)24-37-25(43-38-24)23-8-4-19(14-36-23)26(41)40-11-9-39(10-12-40)15-17-1-5-20(6-2-17)42-16-27(30,31)32/h1-8,13-14H,9-12,15-16H2

InChI_3D 1S/C28H22F7N5O3/c29-22-13-18(3-7-21(22)28(33,34)35)24-37-25(43-38-24)23-8-4-19(14-36-23)26(41)40-11-9-39(10-12-40)15-17-1-5-20(6-2-17)42-16-27(30,31)32/h1-8,13-14H,9-12,15-16H2

AuxInfo 1/0/N:4,5,1,2,6,7,3,8,23,24,21,22,9,10,25,26,13,11,12,15,14,16,17,18,19,20,28,27,37,41,42,43,38,39,40,29,30,31,33,32,34,36,35/E:(1,2)(5,6)(9,10)(11,12)(30,31,32)(33,34,35)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1d9;s2d10;s4d5;s3;s6d7;s9d14;s8;s11;s17;s12;;;s21;s22;s13;;s14;s26;s10d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s31;s15s26;s16;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-4.2221,4.218,0;;-4.634,5.1292,0;6.7229,3.1191,0;7.5882,1.6153,0;7.5942,3.6205,0;8.4595,2.1167,0;-.8675,.4975,0;-2.639,4.9282,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;6.7244,2.1191,0;-4.0454,5.9441,0;8.4669,3.1218,0;-3.0449,5.8477,0;-.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;9.3351,4.6205,0;-4.4574,6.8553,0;9.3365,5.6205,0;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;9.3336,3.6205,0;-2.4594,6.6584,0;-5.3686,6.4433,0;-3.5462,7.2673,0;-4.8694,7.7665,0;8.3365,5.622,0;10.3365,5.6191,0;9.338,6.6205,0;-4.5148,3.8127,0;0,-.5,0;-5.1315,5.1794,0;6.2899,3.3691,0;7.5868,1.1153,0;7.5934,4.1205,0;8.8914,1.8648,0;-1.3001,.2469,0;-2.1417,4.8759,0;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;9.8351,4.6198,0;8.8351,4.6212,0;

Duplicates CHEMBL5199234_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199234_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199234_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199234_p0.sdf

Formula	C₂₈H₂₂F₇N₅O₃
MW	609.51
InChIKey	VOYQBAQVQFBLEW-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	43
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	2
XLogP3	0
XLogP	5.1
logP	5.7314
PSA	84.59
MR	144.833
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.7449
PM7_Total_Energy_ev	-8810.55044
PM7_Electronic_Energy_ev	-66724.19461
PM7_Dipole_Debye	6.26197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-1.979
PM7_COSMO_Area_square_ang	564.46
PM7_COSMO_Volue_cubic_ang	643.08
PM7_Electron_Affinity_ev	1.979
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	7.416
PM7_Global_Hardness_ev	3.708
PM7_Global_Softness_ev	0.2696871628910464
PM7_Chemical_Potential_ev	-5.687
PM7_Electronigativity_ev	5.687
PM7_Back_Donation_Energy_ev	-0.927
PM7_Electrophilicity_ev	4.361106930960086
OPENEYE_Name	[6-[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILES	c1cc(c(cc1c2nc(on2)c3ccc(cn3)C(=O)N4CCN(CC4)Cc5ccc(cc5)OCC(F)(F)F)F)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(nc1)c1onc(n1)c1ccc(c(c1)F)C(F)(F)F)N1CCN(CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C28H22F7N5O3/c29-22-13-18(3-7-21(22)28(33,34)35)24-37-25(43-38-24)23-8-4-19(14-36-23)26(41)40-11-9-39(10-12-40)15-17-1-5-20(6-2-17)42-16-27(30,31)32/h1-8,13-14H,9-12,15-16H2
InChI_3D	1S/C28H22F7N5O3/c29-22-13-18(3-7-21(22)28(33,34)35)24-37-25(43-38-24)23-8-4-19(14-36-23)26(41)40-11-9-39(10-12-40)15-17-1-5-20(6-2-17)42-16-27(30,31)32/h1-8,13-14H,9-12,15-16H2
AuxInfo	1/0/N:4,5,1,2,6,7,3,8,23,24,21,22,9,10,25,26,13,11,12,15,14,16,17,18,19,20,28,27,37,41,42,43,38,39,40,29,30,31,33,32,34,36,35/E:(1,2)(5,6)(9,10)(11,12)(30,31,32)(33,34,35)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1d9;s2d10;s4d5;s3;s6d7;s9d14;s8;s11;s17;s12;;;s21;s22;s13;;s14;s26;s10d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s31;s15s26;s16;s27;s27;s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-4.2221,4.218,0;;-4.634,5.1292,0;6.7229,3.1191,0;7.5882,1.6153,0;7.5942,3.6205,0;8.4595,2.1167,0;-.8675,.4975,0;-2.639,4.9282,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;6.7244,2.1191,0;-4.0454,5.9441,0;8.4669,3.1218,0;-3.0449,5.8477,0;-.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;9.3351,4.6205,0;-4.4574,6.8553,0;9.3365,5.6205,0;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;9.3336,3.6205,0;-2.4594,6.6584,0;-5.3686,6.4433,0;-3.5462,7.2673,0;-4.8694,7.7665,0;8.3365,5.622,0;10.3365,5.6191,0;9.338,6.6205,0;-4.5148,3.8127,0;0,-.5,0;-5.1315,5.1794,0;6.2899,3.3691,0;7.5868,1.1153,0;7.5934,4.1205,0;8.8914,1.8648,0;-1.3001,.2469,0;-2.1417,4.8759,0;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;9.8351,4.6198,0;8.8351,4.6212,0;
Duplicates	CHEMBL5199234_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199234_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199234_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199234_p0.sdf