CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189465_p0 (2531539)

Formula C₂₈H₂₆F₃N₅O₄

MW 553.54

InChIKey FAMNPWQUSIAASY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 4.5821

PSA 93.82

MR 146.364

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.06144

PM7_Total_Energy_ev -7296.3255

PM7_Electronic_Energy_ev -58244.64838

PM7_Dipole_Debye 6.9983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev -1.615

PM7_COSMO_Area_square_ang 548.58

PM7_COSMO_Volue_cubic_ang 614.77

PM7_Electron_Affinity_ev 1.615

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -5.393

PM7_Electronigativity_ev 5.393

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 3.849185944944415

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

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

Canonical_SMILES COc1ccc(cc1)c1noc(n1)c1ccc(cn1)C(=O)N1CCN(CC1)Cc1ccc(cc1)OCC(F)(F)F

InChI 1/C28H26F3N5O4/c1-38-22-9-4-20(5-10-22)25-33-26(40-34-25)24-11-6-21(16-32-24)27(37)36-14-12-35(13-15-36)17-19-2-7-23(8-3-19)39-18-28(29,30)31/h2-11,16H,12-15,17-18H2,1H3

InChI_3D 1S/C28H26F3N5O4/c1-38-22-9-4-20(5-10-22)25-33-26(40-34-25)24-11-6-21(16-32-24)27(37)36-14-12-35(13-15-36)17-19-2-7-23(8-3-19)39-18-28(29,30)31/h2-11,16H,12-15,17-18H2,1H3

AuxInfo 1/0/N:25,4,5,1,2,3,8,9,6,7,10,23,24,21,22,11,26,27,14,12,13,15,16,17,18,19,20,28,38,39,40,29,30,31,33,32,34,36,37,35/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(29,30,31)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d4;s5;d3;;s1d2;s3d11;s4d5;s6d7;s8d9;s10;s12;s17;s13;;;s21;s22;;s14;;s27;s11d17;s18d19;d18;s20s21s22;s23s24s26;d20;s19s31;s15s25;s16s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;6.7229,3.1191,0;7.5882,1.6153,0;-4.6326,5.1314,0;-3.0485,5.8392,0;7.5942,3.6205,0;8.4595,2.1167,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;6.7244,2.1191,0;-4.0477,5.9488,0;8.4669,3.1218,0;-.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;-5.4503,6.9651,0;5.8576,1.6204,0;9.3351,4.6205,0;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;-4.4556,6.8618,0;9.3336,3.6205,0;8.3365,5.622,0;10.3365,5.6191,0;9.338,6.6205,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;6.2899,3.3691,0;7.5868,1.1153,0;-5.1301,5.1815,0;-2.754,6.2432,0;7.5934,4.1205,0;8.8914,1.8648,0;-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;-5.5019,6.4677,0;-5.3987,7.4624,0;-5.9476,7.0167,0;6.107,1.187,0;5.6082,2.0537,0;9.8351,4.6198,0;8.8351,4.6212,0;

Duplicates CHEMBL5189465_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189465_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189465_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189465_p0.sdf

Formula	C₂₈H₂₆F₃N₅O₄
MW	553.54
InChIKey	FAMNPWQUSIAASY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	4.5821
PSA	93.82
MR	146.364
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.06144
PM7_Total_Energy_ev	-7296.3255
PM7_Electronic_Energy_ev	-58244.64838
PM7_Dipole_Debye	6.9983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	-1.615
PM7_COSMO_Area_square_ang	548.58
PM7_COSMO_Volue_cubic_ang	614.77
PM7_Electron_Affinity_ev	1.615
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-5.393
PM7_Electronigativity_ev	5.393
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	3.849185944944415
OPENEYE_Name	[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-pyridyl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CCN(CC4)Cc5ccc(cc5)OCC(F)(F)F)OC
Canonical_SMILES	COc1ccc(cc1)c1noc(n1)c1ccc(cn1)C(=O)N1CCN(CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C28H26F3N5O4/c1-38-22-9-4-20(5-10-22)25-33-26(40-34-25)24-11-6-21(16-32-24)27(37)36-14-12-35(13-15-36)17-19-2-7-23(8-3-19)39-18-28(29,30)31/h2-11,16H,12-15,17-18H2,1H3
InChI_3D	1S/C28H26F3N5O4/c1-38-22-9-4-20(5-10-22)25-33-26(40-34-25)24-11-6-21(16-32-24)27(37)36-14-12-35(13-15-36)17-19-2-7-23(8-3-19)39-18-28(29,30)31/h2-11,16H,12-15,17-18H2,1H3
AuxInfo	1/0/N:25,4,5,1,2,3,8,9,6,7,10,23,24,21,22,11,26,27,14,12,13,15,16,17,18,19,20,28,38,39,40,29,30,31,33,32,34,36,37,35/E:(2,3)(4,5)(7,8)(9,10)(12,13)(14,15)(29,30,31)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d4;s5;d3;;s1d2;s3d11;s4d5;s6d7;s8d9;s10;s12;s17;s13;;;s21;s22;;s14;;s27;s11d17;s18d19;d18;s20s21s22;s23s24s26;d20;s19s31;s15s25;s16s27;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;6.7229,3.1191,0;7.5882,1.6153,0;-4.6326,5.1314,0;-3.0485,5.8392,0;7.5942,3.6205,0;8.4595,2.1167,0;-.8675,.4975,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;6.7244,2.1191,0;-4.0477,5.9488,0;8.4669,3.1218,0;-.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;-5.4503,6.9651,0;5.8576,1.6204,0;9.3351,4.6205,0;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;-4.4556,6.8618,0;9.3336,3.6205,0;8.3365,5.622,0;10.3365,5.6191,0;9.338,6.6205,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;6.2899,3.3691,0;7.5868,1.1153,0;-5.1301,5.1815,0;-2.754,6.2432,0;7.5934,4.1205,0;8.8914,1.8648,0;-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;-5.5019,6.4677,0;-5.3987,7.4624,0;-5.9476,7.0167,0;6.107,1.187,0;5.6082,2.0537,0;9.8351,4.6198,0;8.8351,4.6212,0;
Duplicates	CHEMBL5189465_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189465_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189465_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189465_p0.sdf