CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191791 (2534126)

Formula C₂₆H₁₅Br₂F₃O₄

MW 608.21

InChIKey SHLUYKLBTNTFGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.94

logP 7.4734

PSA 52.6

MR 131.54

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.05161

PM7_Total_Energy_ev -6417.10833

PM7_Electronic_Energy_ev -49950.03182

PM7_Dipole_Debye 5.90061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -2.144

PM7_COSMO_Area_square_ang 484.73

PM7_COSMO_Volue_cubic_ang 560.32

PM7_Electron_Affinity_ev 2.144

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -5.845

PM7_Electronigativity_ev 5.845

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 4.615512699270467

OPENEYE_Name (5~{Z})-3-(4-bromobenzoyl)-4-(3-bromo-4-methoxy-phenyl)-5-[[4-(trifluoromethyl)phenyl]methylene]furan-2-one

SMILES c1cc(c(cc1C2=C(C(=O)OC2=Cc3ccc(cc3)C(F)(F)F)C(=O)c4ccc(cc4)Br)Br)OC

Canonical_SMILES COc1ccc(cc1Br)C1=C(C(=O)O/C/1=Cc1ccc(cc1)C(F)(F)F)C(=O)c1ccc(cc1)Br

InChI 1/C26H15Br2F3O4/c1-34-20-11-6-16(13-19(20)28)22-21(12-14-2-7-17(8-3-14)26(29,30)31)35-25(33)23(22)24(32)15-4-9-18(27)10-5-15/h2-13H,1H3

InChI_3D 1S/C26H15Br2F3O4/c1-34-20-11-6-16(13-19(20)28)22-21(12-14-2-7-17(8-3-14)26(29,30)31)35-25(33)23(22)24(32)15-4-9-18(27)10-5-15/h2-13H,1H3/b21-12-

AuxInfo 1/0/N:25,2,3,4,5,1,6,7,9,10,8,23,11,13,14,12,15,17,18,16,21,19,20,24,22,26,34,35,31,32,33,28,27,30,29/E:(2,3)(4,5)(7,8)(9,10)(29,30,31)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFFBrBrHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d1;d4;s5;;s1d11;s2d3;s4d5;s6d7;s8;s9d10;s11d16;s12;d19;s19;s20;s13w21;s14s20;;s15;d22;d24;s21s22;s16s25;s26;s26;s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s25;s25;s25;/rC:-1.5834,-.7039,0;-2.4181,2.5444,0;-.7212,2.9058,0;3.6075,-2.1251,0;3.4283,-.3994,0;-2.6275,3.5275,0;-.9306,3.8889,0;-2.1758,-1.5096,0;4.6074,-2.0213,0;4.4281,-.2956,0;-.1825,-1.7277,0;-.5888,-.8082,0;-1.466,2.2385,0;3.0231,-1.3137,0;-1.8848,4.2048,0;-1.7695,-2.429,0;5.0227,-1.106,0;-.7708,-2.5427,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.0284,-1.417,0;-1.9604,-4.1505,0;-2.0931,5.1828,0;2.2648,1.2595,0;1.6206,-2.3301,0;.5008,1.5426,0;-2.3619,-3.2346,0;-3.0712,4.9745,0;-1.115,5.3912,0;-2.3014,6.1609,0;6.0173,-1.0026,0;-.3666,-3.4574,0;-1.7855,-.2465,0;-2.7891,2.2091,0;-.2458,2.7508,0;3.403,-2.5814,0;3.1343,.005,0;-3.1035,3.6804,0;-.5581,4.2226,0;-2.6728,-1.4552,0;4.8996,-2.427,0;4.6307,.1616,0;.3147,-1.7798,0;-1.6291,.9257,0;-2.4183,-4.3512,0;-1.5024,-3.9497,0;-1.7596,-4.6084,0;

Duplicates CHEMBL5191791

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191791.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191791.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191791.sdf

Formula	C₂₆H₁₅Br₂F₃O₄
MW	608.21
InChIKey	SHLUYKLBTNTFGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.94
logP	7.4734
PSA	52.6
MR	131.54
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.05161
PM7_Total_Energy_ev	-6417.10833
PM7_Electronic_Energy_ev	-49950.03182
PM7_Dipole_Debye	5.90061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-2.144
PM7_COSMO_Area_square_ang	484.73
PM7_COSMO_Volue_cubic_ang	560.32
PM7_Electron_Affinity_ev	2.144
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-5.845
PM7_Electronigativity_ev	5.845
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	4.615512699270467
OPENEYE_Name	(5~{Z})-3-(4-bromobenzoyl)-4-(3-bromo-4-methoxy-phenyl)-5-[[4-(trifluoromethyl)phenyl]methylene]furan-2-one
SMILES	c1cc(c(cc1C2=C(C(=O)OC2=Cc3ccc(cc3)C(F)(F)F)C(=O)c4ccc(cc4)Br)Br)OC
Canonical_SMILES	COc1ccc(cc1Br)C1=C(C(=O)O/C/1=Cc1ccc(cc1)C(F)(F)F)C(=O)c1ccc(cc1)Br
InChI	1/C26H15Br2F3O4/c1-34-20-11-6-16(13-19(20)28)22-21(12-14-2-7-17(8-3-14)26(29,30)31)35-25(33)23(22)24(32)15-4-9-18(27)10-5-15/h2-13H,1H3
InChI_3D	1S/C26H15Br2F3O4/c1-34-20-11-6-16(13-19(20)28)22-21(12-14-2-7-17(8-3-14)26(29,30)31)35-25(33)23(22)24(32)15-4-9-18(27)10-5-15/h2-13H,1H3/b21-12-
AuxInfo	1/0/N:25,2,3,4,5,1,6,7,9,10,8,23,11,13,14,12,15,17,18,16,21,19,20,24,22,26,34,35,31,32,33,28,27,30,29/E:(2,3)(4,5)(7,8)(9,10)(29,30,31)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFFBrBrHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d1;d4;s5;;s1d11;s2d3;s4d5;s6d7;s8;s9d10;s11d16;s12;d19;s19;s20;s13w21;s14s20;;s15;d22;d24;s21s22;s16s25;s26;s26;s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s25;s25;s25;/rC:-1.5834,-.7039,0;-2.4181,2.5444,0;-.7212,2.9058,0;3.6075,-2.1251,0;3.4283,-.3994,0;-2.6275,3.5275,0;-.9306,3.8889,0;-2.1758,-1.5096,0;4.6074,-2.0213,0;4.4281,-.2956,0;-.1825,-1.7277,0;-.5888,-.8082,0;-1.466,2.2385,0;3.0231,-1.3137,0;-1.8848,4.2048,0;-1.7695,-2.429,0;5.0227,-1.106,0;-.7708,-2.5427,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.0284,-1.417,0;-1.9604,-4.1505,0;-2.0931,5.1828,0;2.2648,1.2595,0;1.6206,-2.3301,0;.5008,1.5426,0;-2.3619,-3.2346,0;-3.0712,4.9745,0;-1.115,5.3912,0;-2.3014,6.1609,0;6.0173,-1.0026,0;-.3666,-3.4574,0;-1.7855,-.2465,0;-2.7891,2.2091,0;-.2458,2.7508,0;3.403,-2.5814,0;3.1343,.005,0;-3.1035,3.6804,0;-.5581,4.2226,0;-2.6728,-1.4552,0;4.8996,-2.427,0;4.6307,.1616,0;.3147,-1.7798,0;-1.6291,.9257,0;-2.4183,-4.3512,0;-1.5024,-3.9497,0;-1.7596,-4.6084,0;
Duplicates	CHEMBL5191791
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191791.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191791.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191791.sdf