CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193257 (2535736)

Formula C₂₅H₁₅Br₂ClO₄

MW 574.65

InChIKey KEKRRFGTKREEMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 50

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 7.65

logP 7.108

PSA 52.6

MR 131.548

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.97662

PM7_Total_Energy_ev -5163.54744

PM7_Electronic_Energy_ev -42367.18168

PM7_Dipole_Debye 5.32458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev -1.963

PM7_COSMO_Area_square_ang 463.42

PM7_COSMO_Volue_cubic_ang 535.03

PM7_Electron_Affinity_ev 1.963

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -5.7125

PM7_Electronigativity_ev 5.7125

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 4.351601046806241

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

SMILES c1cc(cc(c1)Br)C(=O)C2=C(C(=Cc3ccc(cc3)Cl)OC2=O)c4ccc(c(c4)Br)OC

Canonical_SMILES COc1ccc(cc1Br)C1=C(C(=O)O/C/1=Cc1ccc(cc1)Cl)C(=O)c1cccc(c1)Br

InChI 1/C25H15Br2ClO4/c1-31-20-10-7-15(13-19(20)27)22-21(11-14-5-8-18(28)9-6-14)32-25(30)23(22)24(29)16-3-2-4-17(26)12-16/h2-13H,1H3

InChI_3D 1S/C25H15Br2ClO4/c1-31-20-10-7-15(13-19(20)27)22-21(11-14-5-8-18(28)9-6-14)32-25(30)23(22)24(29)16-3-2-4-17(26)12-16/h2-13H,1H3/b21-11-

AuxInfo 1/0/N:25,1,3,9,4,5,2,7,8,6,23,11,10,13,12,14,17,16,18,15,21,19,20,24,22,31,32,30,27,26,29,28/E:(5,6)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOClBrBrHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4;s5;s1;;;s2d10;s4d5;s3d11;s6;s7d8;d9s11;s10d15;s12;d19;s19;s20;s13w21;s14s20;;d22;d24;s21s22;s15s25;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s25;s25;s25;/rC:4.4265,-.2935,0;-1.5834,-.7039,0;3.4322,-.4012,0;-2.4181,2.5444,0;-.7212,2.9058,0;-2.1758,-1.5096,0;-2.6275,3.5275,0;-.9306,3.8889,0;5.0175,-1.1066,0;-.1825,-1.7277,0;3.6141,-2.1268,0;-.5888,-.8082,0;-1.466,2.2385,0;3.0231,-1.3137,0;-1.7695,-2.429,0;-1.8848,4.2048,0;4.6143,-2.0274,0;-.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;2.2648,1.2595,0;1.6206,-2.3301,0;.5008,1.5426,0;-2.3619,-3.2346,0;-2.0931,5.1828,0;5.2023,-2.8362,0;-.3666,-3.4574,0;4.6291,.1636,0;-1.7855,-.2465,0;3.1382,.0032,0;-2.7891,2.2091,0;-.2458,2.7508,0;-2.6728,-1.4552,0;-3.1035,3.6804,0;-.5581,4.2226,0;5.5146,-1.0528,0;.3147,-1.7798,0;3.4095,-2.583,0;-1.6291,.9257,0;-2.4183,-4.3512,0;-1.5024,-3.9497,0;-1.7596,-4.6084,0;

Duplicates CHEMBL5193257

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193257.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193257.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193257.sdf

Formula	C₂₅H₁₅Br₂ClO₄
MW	574.65
InChIKey	KEKRRFGTKREEMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	50
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	7.65
logP	7.108
PSA	52.6
MR	131.548
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.97662
PM7_Total_Energy_ev	-5163.54744
PM7_Electronic_Energy_ev	-42367.18168
PM7_Dipole_Debye	5.32458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	-1.963
PM7_COSMO_Area_square_ang	463.42
PM7_COSMO_Volue_cubic_ang	535.03
PM7_Electron_Affinity_ev	1.963
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-5.7125
PM7_Electronigativity_ev	5.7125
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	4.351601046806241
OPENEYE_Name	(5~{Z})-3-(3-bromobenzoyl)-4-(3-bromo-4-methoxy-phenyl)-5-[(4-chlorophenyl)methylene]furan-2-one
SMILES	c1cc(cc(c1)Br)C(=O)C2=C(C(=Cc3ccc(cc3)Cl)OC2=O)c4ccc(c(c4)Br)OC
Canonical_SMILES	COc1ccc(cc1Br)C1=C(C(=O)O/C/1=Cc1ccc(cc1)Cl)C(=O)c1cccc(c1)Br
InChI	1/C25H15Br2ClO4/c1-31-20-10-7-15(13-19(20)27)22-21(11-14-5-8-18(28)9-6-14)32-25(30)23(22)24(29)16-3-2-4-17(26)12-16/h2-13H,1H3
InChI_3D	1S/C25H15Br2ClO4/c1-31-20-10-7-15(13-19(20)27)22-21(11-14-5-8-18(28)9-6-14)32-25(30)23(22)24(29)16-3-2-4-17(26)12-16/h2-13H,1H3/b21-11-
AuxInfo	1/0/N:25,1,3,9,4,5,2,7,8,6,23,11,10,13,12,14,17,16,18,15,21,19,20,24,22,31,32,30,27,26,29,28/E:(5,6)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOClBrBrHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4;s5;s1;;;s2d10;s4d5;s3d11;s6;s7d8;d9s11;s10d15;s12;d19;s19;s20;s13w21;s14s20;;d22;d24;s21s22;s15s25;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s25;s25;s25;/rC:4.4265,-.2935,0;-1.5834,-.7039,0;3.4322,-.4012,0;-2.4181,2.5444,0;-.7212,2.9058,0;-2.1758,-1.5096,0;-2.6275,3.5275,0;-.9306,3.8889,0;5.0175,-1.1066,0;-.1825,-1.7277,0;3.6141,-2.1268,0;-.5888,-.8082,0;-1.466,2.2385,0;3.0231,-1.3137,0;-1.7695,-2.429,0;-1.8848,4.2048,0;4.6143,-2.0274,0;-.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;2.2648,1.2595,0;1.6206,-2.3301,0;.5008,1.5426,0;-2.3619,-3.2346,0;-2.0931,5.1828,0;5.2023,-2.8362,0;-.3666,-3.4574,0;4.6291,.1636,0;-1.7855,-.2465,0;3.1382,.0032,0;-2.7891,2.2091,0;-.2458,2.7508,0;-2.6728,-1.4552,0;-3.1035,3.6804,0;-.5581,4.2226,0;5.5146,-1.0528,0;.3147,-1.7798,0;3.4095,-2.583,0;-1.6291,.9257,0;-2.4183,-4.3512,0;-1.5024,-3.9497,0;-1.7596,-4.6084,0;
Duplicates	CHEMBL5193257
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193257.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193257.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193257.sdf