CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186501_p0 (2528353)

Formula C₂₆H₂₀BrF₄N₅O₂

MW 590.38

InChIKey KGFBHRLMXSUREZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 38

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 2

XLogP3 0

XLogP 5.3

logP 5.5528

PSA 75.36

MR 141.043

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.872

PM7_Total_Energy_ev -7067.64329

PM7_Electronic_Energy_ev -54328.29964

PM7_Dipole_Debye 5.53268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.341

PM7_LUMO_Energy_ev -1.856

PM7_COSMO_Area_square_ang 517.55

PM7_COSMO_Volue_cubic_ang 592.98

PM7_Electron_Affinity_ev 1.856

PM7_Ionization_Energy_ev 9.341

PM7_Energy_Gap_ev 7.485

PM7_Global_Hardness_ev 3.7425

PM7_Global_Softness_ev 0.26720106880427524

PM7_Chemical_Potential_ev -5.5985

PM7_Electronigativity_ev 5.5985

PM7_Back_Donation_Energy_ev -0.935625

PM7_Electrophilicity_ev 4.187468570474282

OPENEYE_Name [4-[(4-bromo-2-fluoro-phenyl)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(cc5F)Br)C(F)(F)F

Canonical_SMILES Brc1ccc(c(c1)F)CN1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F

InChI 1/C26H20BrF4N5O2/c27-20-7-3-18(21(28)13-20)15-35-9-11-36(12-10-35)25(37)17-4-8-22(32-14-17)24-33-23(34-38-24)16-1-5-19(6-2-16)26(29,30)31/h1-8,13-14H,9-12,15H2

InChI_3D 1S/C26H20BrF4N5O2/c27-20-7-3-18(21(28)13-20)15-35-9-11-36(12-10-35)25(37)17-4-8-22(32-14-17)24-33-23(34-38-24)16-1-5-19(6-2-16)26(29,30)31/h1-8,13-14H,9-12,15H2

AuxInfo 1/0/N:1,2,6,3,4,5,7,8,23,24,21,22,9,10,25,11,12,14,13,16,15,17,18,19,20,26,38,34,35,36,37,27,28,29,31,30,32,33/E:(1,2)(5,6)(9,10)(11,12)(29,30,31)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFBrHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;d6;d3;;;s1d2;s3d10;s4d5;s6;s9d14;s7d9;s8;s11;s17;s12;;;s21;s22;s14;s13;s10d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s29;s15;s26;s26;s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;7.5942,3.6205,0;-.8675,.4975,0;8.4595,2.1167,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;-4.0477,5.9488,0;6.7244,2.1191,0;7.5882,1.6153,0;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;7.5853,.6153,0;-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;7.5934,4.1205,0;-1.3001,.2469,0;8.8914,1.8648,0;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 CHEMBL5186501_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186501_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186501_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186501_p0.sdf

Formula	C₂₆H₂₀BrF₄N₅O₂
MW	590.38
InChIKey	KGFBHRLMXSUREZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	38
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	2
XLogP3	0
XLogP	5.3
logP	5.5528
PSA	75.36
MR	141.043
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.872
PM7_Total_Energy_ev	-7067.64329
PM7_Electronic_Energy_ev	-54328.29964
PM7_Dipole_Debye	5.53268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.341
PM7_LUMO_Energy_ev	-1.856
PM7_COSMO_Area_square_ang	517.55
PM7_COSMO_Volue_cubic_ang	592.98
PM7_Electron_Affinity_ev	1.856
PM7_Ionization_Energy_ev	9.341
PM7_Energy_Gap_ev	7.485
PM7_Global_Hardness_ev	3.7425
PM7_Global_Softness_ev	0.26720106880427524
PM7_Chemical_Potential_ev	-5.5985
PM7_Electronigativity_ev	5.5985
PM7_Back_Donation_Energy_ev	-0.935625
PM7_Electrophilicity_ev	4.187468570474282
OPENEYE_Name	[4-[(4-bromo-2-fluoro-phenyl)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(cc5F)Br)C(F)(F)F
Canonical_SMILES	Brc1ccc(c(c1)F)CN1CCN(CC1)C(=O)c1ccc(nc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
InChI	1/C26H20BrF4N5O2/c27-20-7-3-18(21(28)13-20)15-35-9-11-36(12-10-35)25(37)17-4-8-22(32-14-17)24-33-23(34-38-24)16-1-5-19(6-2-16)26(29,30)31/h1-8,13-14H,9-12,15H2
InChI_3D	1S/C26H20BrF4N5O2/c27-20-7-3-18(21(28)13-20)15-35-9-11-36(12-10-35)25(37)17-4-8-22(32-14-17)24-33-23(34-38-24)16-1-5-19(6-2-16)26(29,30)31/h1-8,13-14H,9-12,15H2
AuxInfo	1/0/N:1,2,6,3,4,5,7,8,23,24,21,22,9,10,25,11,12,14,13,16,15,17,18,19,20,26,38,34,35,36,37,27,28,29,31,30,32,33/E:(1,2)(5,6)(9,10)(11,12)(29,30,31)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFFFBrHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;;d6;d3;;;s1d2;s3d10;s4d5;s6;s9d14;s7d9;s8;s11;s17;s12;;;s21;s22;s14;s13;s10d17;s18d19;d18;s20s21s22;s23s24s25;d20;s19s29;s15;s26;s26;s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;7.5942,3.6205,0;-.8675,.4975,0;8.4595,2.1167,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;-4.0477,5.9488,0;6.7244,2.1191,0;7.5882,1.6153,0;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;7.5853,.6153,0;-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;7.5934,4.1205,0;-1.3001,.2469,0;8.8914,1.8648,0;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	CHEMBL5186501_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186501_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186501_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186501_p0.sdf