CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199713_p0 (2542702)

Formula C₂₆H₂₁ClF₃N₅O₂

MW 527.94

InChIKey RXLRDUWCUJQSGC-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.99

logP 5.3046

PSA 75.36

MR 138.395

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.68513

PM7_Total_Energy_ev -6660.15736

PM7_Electronic_Energy_ev -51927.58625

PM7_Dipole_Debye 5.92455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -1.856

PM7_COSMO_Area_square_ang 507.08

PM7_COSMO_Volue_cubic_ang 577.83

PM7_Electron_Affinity_ev 1.856

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -5.6365

PM7_Electronigativity_ev 5.6365

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 4.201842646475334

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

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

Canonical_SMILES Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C26H21ClF3N5O2/c27-21-8-1-17(2-9-21)16-34-11-13-35(14-12-34)25(36)19-5-10-22(31-15-19)24-32-23(33-37-24)18-3-6-20(7-4-18)26(28,29)30/h1-10,15H,11-14,16H2

InChI_3D 1S/C26H21ClF3N5O2/c27-21-8-1-17(2-9-21)16-34-11-13-35(14-12-34)25(36)19-5-10-22(31-15-19)24-32-23(33-37-24)18-3-6-20(7-4-18)26(28,29)30/h1-10,15H,11-14,16H2

AuxInfo 1/0/N:6,7,1,2,3,4,5,8,9,10,23,24,21,22,11,25,14,12,13,15,16,17,18,19,20,26,37,34,35,36,27,28,29,31,30,32,33/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(28,29,30)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s4d5;s8d9;s10;s12;s17;s13;;;s21;s22;s14;s15;s11d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s29;s26;s26;s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;6.7229,3.1191,0;7.5882,1.6153,0;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;5.8576,1.6204,0;-4.4556,6.8618,0;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;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;9.3336,3.6205,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;6.2899,3.3691,0;7.5868,1.1153,0;7.5934,4.1205,0;8.8914,1.8648,0;-1.3001,.2469,0;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;

Duplicates CHEMBL5199713_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199713_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199713_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199713_p0.sdf

Formula	C₂₆H₂₁ClF₃N₅O₂
MW	527.94
InChIKey	RXLRDUWCUJQSGC-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.99
logP	5.3046
PSA	75.36
MR	138.395
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.68513
PM7_Total_Energy_ev	-6660.15736
PM7_Electronic_Energy_ev	-51927.58625
PM7_Dipole_Debye	5.92455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-1.856
PM7_COSMO_Area_square_ang	507.08
PM7_COSMO_Volue_cubic_ang	577.83
PM7_Electron_Affinity_ev	1.856
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-5.6365
PM7_Electronigativity_ev	5.6365
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	4.201842646475334
OPENEYE_Name	[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CCN(CC4)Cc5ccc(cc5)Cl)C(F)(F)F
Canonical_SMILES	Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C26H21ClF3N5O2/c27-21-8-1-17(2-9-21)16-34-11-13-35(14-12-34)25(36)19-5-10-22(31-15-19)24-32-23(33-37-24)18-3-6-20(7-4-18)26(28,29)30/h1-10,15H,11-14,16H2
InChI_3D	1S/C26H21ClF3N5O2/c27-21-8-1-17(2-9-21)16-34-11-13-35(14-12-34)25(36)19-5-10-22(31-15-19)24-32-23(33-37-24)18-3-6-20(7-4-18)26(28,29)30/h1-10,15H,11-14,16H2
AuxInfo	1/0/N:6,7,1,2,3,4,5,8,9,10,23,24,21,22,11,25,14,12,13,15,16,17,18,19,20,26,37,34,35,36,27,28,29,31,30,32,33/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(28,29,30)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;;d6;s7;d3;;s1d2;s3d11;s6d7;s4d5;s8d9;s10;s12;s17;s13;;;s21;s22;s14;s15;s11d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s29;s26;s26;s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;6.7229,3.1191,0;7.5882,1.6153,0;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;5.8576,1.6204,0;-4.4556,6.8618,0;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;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;9.3336,3.6205,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;6.2899,3.3691,0;7.5868,1.1153,0;7.5934,4.1205,0;8.8914,1.8648,0;-1.3001,.2469,0;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;
Duplicates	CHEMBL5199713_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199713_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199713_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199713_p0.sdf