CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187538 (2529459)

Formula C₂₅H₁₆Br₂O₄

MW 540.21

InChIKey AQQZUXDNVWYXQB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

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 7.04

logP 6.4546

PSA 52.6

MR 126.538

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.20099

PM7_Total_Energy_ev -4910.08426

PM7_Electronic_Energy_ev -40059.76215

PM7_Dipole_Debye 4.69462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -1.957

PM7_COSMO_Area_square_ang 446.19

PM7_COSMO_Volue_cubic_ang 513.98

PM7_Electron_Affinity_ev 1.957

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -5.707

PM7_Electronigativity_ev 5.707

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 4.342646533333333

OPENEYE_Name (5~{Z})-3-(4-bromobenzoyl)-5-[(4-bromophenyl)methylene]-4-(3-methoxyphenyl)furan-2-one

SMILES c1cc(cc(c1)OC)C2=C(C(=O)OC2=Cc3ccc(cc3)Br)C(=O)c4ccc(cc4)Br

Canonical_SMILES COc1cccc(c1)C1=C(C(=O)O/C/1=Cc1ccc(cc1)Br)C(=O)c1ccc(cc1)Br

InChI 1/C25H16Br2O4/c1-30-20-4-2-3-17(14-20)22-21(13-15-5-9-18(26)10-6-15)31-25(29)23(22)24(28)16-7-11-19(27)12-8-16/h2-14H,1H3

InChI_3D 1S/C25H16Br2O4/c1-30-20-4-2-3-17(14-20)22-21(13-15-5-9-18(26)10-6-15)31-25(29)23(22)24(28)16-7-11-19(27)12-8-16/h2-14H,1H3/b21-13-

AuxInfo 1/0/N:25,1,2,7,3,4,5,6,8,9,10,11,23,12,14,15,13,17,18,16,21,19,20,24,22,30,31,27,26,29,28/E:(5,6)(7,8)(9,10)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOBrBrHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;d5;s6;;s2d12;s3d4;s5d6;d7s12;s8d9;s10d11;s13;d19;s19;s20;s14w21;s15s20;;d22;d24;s21s22;s16s25;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s25;s25;s25;/rC:-2.1758,-1.5096,0;-1.5834,-.7039,0;-2.4181,2.5444,0;-.7212,2.9058,0;3.6075,-2.1251,0;3.4283,-.3994,0;-1.7695,-2.429,0;-2.6275,3.5275,0;-.9306,3.8889,0;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;-.7708,-2.5427,0;-1.8848,4.2048,0;5.0227,-1.106,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.0284,-1.417,0;-.9566,-4.2648,0;2.2648,1.2595,0;1.6206,-2.3301,0;.5008,1.5426,0;-.3666,-3.4574,0;-2.0931,5.1828,0;6.0173,-1.0026,0;-2.6728,-1.4552,0;-1.7855,-.2465,0;-2.7891,2.2091,0;-.2458,2.7508,0;3.403,-2.5814,0;3.1343,.005,0;-2.0657,-2.8318,0;-3.1035,3.6804,0;-.5581,4.2226,0;4.8996,-2.427,0;4.6307,.1616,0;.3147,-1.7798,0;-1.6291,.9257,0;-.5529,-4.5598,0;-1.2516,-4.6684,0;-1.3603,-3.9697,0;

Duplicates CHEMBL5187538

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187538.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187538.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187538.sdf

Formula	C₂₅H₁₆Br₂O₄
MW	540.21
InChIKey	AQQZUXDNVWYXQB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
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	7.04
logP	6.4546
PSA	52.6
MR	126.538
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.20099
PM7_Total_Energy_ev	-4910.08426
PM7_Electronic_Energy_ev	-40059.76215
PM7_Dipole_Debye	4.69462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-1.957
PM7_COSMO_Area_square_ang	446.19
PM7_COSMO_Volue_cubic_ang	513.98
PM7_Electron_Affinity_ev	1.957
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-5.707
PM7_Electronigativity_ev	5.707
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	4.342646533333333
OPENEYE_Name	(5~{Z})-3-(4-bromobenzoyl)-5-[(4-bromophenyl)methylene]-4-(3-methoxyphenyl)furan-2-one
SMILES	c1cc(cc(c1)OC)C2=C(C(=O)OC2=Cc3ccc(cc3)Br)C(=O)c4ccc(cc4)Br
Canonical_SMILES	COc1cccc(c1)C1=C(C(=O)O/C/1=Cc1ccc(cc1)Br)C(=O)c1ccc(cc1)Br
InChI	1/C25H16Br2O4/c1-30-20-4-2-3-17(14-20)22-21(13-15-5-9-18(26)10-6-15)31-25(29)23(22)24(28)16-7-11-19(27)12-8-16/h2-14H,1H3
InChI_3D	1S/C25H16Br2O4/c1-30-20-4-2-3-17(14-20)22-21(13-15-5-9-18(26)10-6-15)31-25(29)23(22)24(28)16-7-11-19(27)12-8-16/h2-14H,1H3/b21-13-
AuxInfo	1/0/N:25,1,2,7,3,4,5,6,8,9,10,11,23,12,14,15,13,17,18,16,21,19,20,24,22,30,31,27,26,29,28/E:(5,6)(7,8)(9,10)(11,12)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOBrBrHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;d5;s6;;s2d12;s3d4;s5d6;d7s12;s8d9;s10d11;s13;d19;s19;s20;s14w21;s15s20;;d22;d24;s21s22;s16s25;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s25;s25;s25;/rC:-2.1758,-1.5096,0;-1.5834,-.7039,0;-2.4181,2.5444,0;-.7212,2.9058,0;3.6075,-2.1251,0;3.4283,-.3994,0;-1.7695,-2.429,0;-2.6275,3.5275,0;-.9306,3.8889,0;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;-.7708,-2.5427,0;-1.8848,4.2048,0;5.0227,-1.106,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;2.0284,-1.417,0;-.9566,-4.2648,0;2.2648,1.2595,0;1.6206,-2.3301,0;.5008,1.5426,0;-.3666,-3.4574,0;-2.0931,5.1828,0;6.0173,-1.0026,0;-2.6728,-1.4552,0;-1.7855,-.2465,0;-2.7891,2.2091,0;-.2458,2.7508,0;3.403,-2.5814,0;3.1343,.005,0;-2.0657,-2.8318,0;-3.1035,3.6804,0;-.5581,4.2226,0;4.8996,-2.427,0;4.6307,.1616,0;.3147,-1.7798,0;-1.6291,.9257,0;-.5529,-4.5598,0;-1.2516,-4.6684,0;-1.3603,-3.9697,0;
Duplicates	CHEMBL5187538
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187538.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187538.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187538.sdf