CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186501_p7 (2528354)

Formula C₂₆H₂₁BrF₄N₅O₂

MW 591.39

InChIKey KGFBHRLMXSUREZ-KPQZEEKPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.3

logP 5.767

PSA 76.56

MR 142.005

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.16945

PM7_Total_Energy_ev -7074.48646

PM7_Electronic_Energy_ev -55089.0887

PM7_Dipole_Debye 24.93513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.7

PM7_LUMO_Energy_ev -4.414

PM7_COSMO_Area_square_ang 514.07

PM7_COSMO_Volue_cubic_ang 595.9

PM7_Electron_Affinity_ev 4.414

PM7_Ionization_Energy_ev 11.7

PM7_Energy_Gap_ev 7.286

PM7_Global_Hardness_ev 3.643

PM7_Global_Softness_ev 0.2744990392533626

PM7_Chemical_Potential_ev -8.057

PM7_Electronigativity_ev 8.057

PM7_Back_Donation_Energy_ev -0.91075

PM7_Electrophilicity_ev 8.909586741696405

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

SMILES c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5F)Br)C(F)(F)F

Canonical_SMILES Brc1ccc(c(c1)F)C[NH+]1CCN(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/p+1/fC26H21BrF4N5O2/h35H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFFBrHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;5.2848,4.4701,0;5.6281,5.4149,0;-.8675,.4975,0;7.2588,4.8222,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;-4.0477,5.9488,0;5.9302,3.7062,0;6.9154,3.8775,0;6.6169,5.5957,0;-.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;5.5886,2.7664,0;-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;7.5575,3.1108,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;6.9585,6.5356,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;4.7926,4.3823,0;5.3054,5.7968,0;-1.3001,.2469,0;7.7514,4.9078,0;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;6.0585,2.5956,0;5.1187,2.9372,0;5.483,1.0331,0;

Duplicates CHEMBL5186501_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186501_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186501_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186501_p7.sdf

Formula	C₂₆H₂₁BrF₄N₅O₂
MW	591.39
InChIKey	KGFBHRLMXSUREZ-KPQZEEKPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.3
logP	5.767
PSA	76.56
MR	142.005
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.16945
PM7_Total_Energy_ev	-7074.48646
PM7_Electronic_Energy_ev	-55089.0887
PM7_Dipole_Debye	24.93513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.7
PM7_LUMO_Energy_ev	-4.414
PM7_COSMO_Area_square_ang	514.07
PM7_COSMO_Volue_cubic_ang	595.9
PM7_Electron_Affinity_ev	4.414
PM7_Ionization_Energy_ev	11.7
PM7_Energy_Gap_ev	7.286
PM7_Global_Hardness_ev	3.643
PM7_Global_Softness_ev	0.2744990392533626
PM7_Chemical_Potential_ev	-8.057
PM7_Electronigativity_ev	8.057
PM7_Back_Donation_Energy_ev	-0.91075
PM7_Electrophilicity_ev	8.909586741696405
OPENEYE_Name	[4-[(4-bromo-2-fluoro-phenyl)methyl]piperazin-4-ium-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridyl]methanone
SMILES	c1cc(ccc1c2nc(on2)c3ccc(cn3)C(=O)N4CC[NH+](CC4)Cc5ccc(cc5F)Br)C(F)(F)F
Canonical_SMILES	Brc1ccc(c(c1)F)C[NH+]1CCN(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/p+1/fC26H21BrF4N5O2/h35H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFFFBrHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-4.2225,4.2137,0;-2.6385,4.9215,0;;-4.6326,5.1314,0;-3.0485,5.8392,0;5.2848,4.4701,0;5.6281,5.4149,0;-.8675,.4975,0;7.2588,4.8222,0;.8675,1.5027,0;-3.2275,4.1133,0;.8675,.4975,0;-4.0477,5.9488,0;5.9302,3.7062,0;6.9154,3.8775,0;6.6169,5.5957,0;-.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;5.5886,2.7664,0;-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;7.5575,3.1108,0;-5.3686,6.4539,0;-3.5426,7.2698,0;-4.8636,7.7749,0;6.9585,6.5356,0;-4.5153,3.8083,0;-2.1412,4.8691,0;0,-.5,0;-5.1301,5.1815,0;-2.754,6.2432,0;4.7926,4.3823,0;5.3054,5.7968,0;-1.3001,.2469,0;7.7514,4.9078,0;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;6.0585,2.5956,0;5.1187,2.9372,0;5.483,1.0331,0;
Duplicates	CHEMBL5186501_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186501_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186501_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186501_p7.sdf