CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199528 (2542503)

Formula C₂₆H₁₈Br₂O₅

MW 570.23

InChIKey OFZPLNGHLREBGZ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.89

logP 6.4632

PSA 61.83

MR 133.03

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.2515

PM7_Total_Energy_ev -5354.96211

PM7_Electronic_Energy_ev -44518.46791

PM7_Dipole_Debye 5.35624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -1.761

PM7_COSMO_Area_square_ang 474.1

PM7_COSMO_Volue_cubic_ang 544.36

PM7_Electron_Affinity_ev 1.761

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 7.273

PM7_Global_Hardness_ev 3.6365

PM7_Global_Softness_ev 0.27498968788670425

PM7_Chemical_Potential_ev -5.3975

PM7_Electronigativity_ev 5.3975

PM7_Back_Donation_Energy_ev -0.909125

PM7_Electrophilicity_ev 4.0056381479444525

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

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

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

InChI 1/C26H18Br2O5/c1-31-19-10-3-15(4-11-19)13-22-23(17-7-12-21(32-2)20(28)14-17)24(26(30)33-22)25(29)16-5-8-18(27)9-6-16/h3-14H,1-2H3

InChI_3D 1S/C26H18Br2O5/c1-31-19-10-3-15(4-11-19)13-22-23(17-7-12-21(32-2)20(28)14-17)24(26(30)33-22)25(29)16-5-8-18(27)9-6-16/h3-14H,1-2H3/b22-13-

AuxInfo 1/0/N:25,26,2,3,4,5,1,9,10,7,8,6,23,11,13,14,12,17,15,18,16,21,19,20,24,22,32,33,28,27,30,31,29/E:(3,4)(5,6)(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOBrBrHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s7d8;s6;s9d10;s11d16;s12;d19;s19;s20;s13w21;s14s20;;;d22;d24;s21s22;s15s25;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s25;s25;s25;s26;s26;s26;/rC:-1.5834,-.7039,0;-.7212,2.9058,0;-2.4181,2.5444,0;3.6075,-2.1251,0;3.4283,-.3994,0;-2.1758,-1.5096,0;-.9306,3.8889,0;-2.6275,3.5275,0;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;-1.3502,5.8523,0;-1.9604,-4.1505,0;2.2648,1.2595,0;1.6206,-2.3301,0;.5008,1.5426,0;-2.0931,5.1828,0;-2.3619,-3.2346,0;6.0173,-1.0026,0;-.3666,-3.4574,0;-1.7855,-.2465,0;-.2458,2.7508,0;-2.7891,2.2091,0;3.403,-2.5814,0;3.1343,.005,0;-2.6728,-1.4552,0;-.5581,4.2226,0;-3.1035,3.6804,0;4.8996,-2.427,0;4.6307,.1616,0;.3147,-1.7798,0;-1.6291,.9257,0;-1.0155,5.4808,0;-1.685,6.2237,0;-.9788,6.187,0;-2.4183,-4.3512,0;-1.5024,-3.9497,0;-1.7596,-4.6084,0;

Duplicates CHEMBL5199528

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199528.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199528.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199528.sdf

Formula	C₂₆H₁₈Br₂O₅
MW	570.23
InChIKey	OFZPLNGHLREBGZ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.89
logP	6.4632
PSA	61.83
MR	133.03
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.2515
PM7_Total_Energy_ev	-5354.96211
PM7_Electronic_Energy_ev	-44518.46791
PM7_Dipole_Debye	5.35624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-1.761
PM7_COSMO_Area_square_ang	474.1
PM7_COSMO_Volue_cubic_ang	544.36
PM7_Electron_Affinity_ev	1.761
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	7.273
PM7_Global_Hardness_ev	3.6365
PM7_Global_Softness_ev	0.27498968788670425
PM7_Chemical_Potential_ev	-5.3975
PM7_Electronigativity_ev	5.3975
PM7_Back_Donation_Energy_ev	-0.909125
PM7_Electrophilicity_ev	4.0056381479444525
OPENEYE_Name	(5~{Z})-3-(4-bromobenzoyl)-4-(3-bromo-4-methoxy-phenyl)-5-[(4-methoxyphenyl)methylene]furan-2-one
SMILES	c1cc(c(cc1C2=C(C(=O)OC2=Cc3ccc(cc3)OC)C(=O)c4ccc(cc4)Br)Br)OC
Canonical_SMILES	COc1ccc(cc1Br)C1=C(C(=O)O/C/1=Cc1ccc(cc1)OC)C(=O)c1ccc(cc1)Br
InChI	1/C26H18Br2O5/c1-31-19-10-3-15(4-11-19)13-22-23(17-7-12-21(32-2)20(28)14-17)24(26(30)33-22)25(29)16-5-8-18(27)9-6-16/h3-14H,1-2H3
InChI_3D	1S/C26H18Br2O5/c1-31-19-10-3-15(4-11-19)13-22-23(17-7-12-21(32-2)20(28)14-17)24(26(30)33-22)25(29)16-5-8-18(27)9-6-16/h3-14H,1-2H3/b22-13-
AuxInfo	1/0/N:25,26,2,3,4,5,1,9,10,7,8,6,23,11,13,14,12,17,15,18,16,21,19,20,24,22,32,33,28,27,30,31,29/E:(3,4)(5,6)(8,9)(10,11)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOBrBrHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1d11;s2d3;s4d5;s7d8;s6;s9d10;s11d16;s12;d19;s19;s20;s13w21;s14s20;;;d22;d24;s21s22;s15s25;s16s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s25;s25;s25;s26;s26;s26;/rC:-1.5834,-.7039,0;-.7212,2.9058,0;-2.4181,2.5444,0;3.6075,-2.1251,0;3.4283,-.3994,0;-2.1758,-1.5096,0;-.9306,3.8889,0;-2.6275,3.5275,0;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;-1.3502,5.8523,0;-1.9604,-4.1505,0;2.2648,1.2595,0;1.6206,-2.3301,0;.5008,1.5426,0;-2.0931,5.1828,0;-2.3619,-3.2346,0;6.0173,-1.0026,0;-.3666,-3.4574,0;-1.7855,-.2465,0;-.2458,2.7508,0;-2.7891,2.2091,0;3.403,-2.5814,0;3.1343,.005,0;-2.6728,-1.4552,0;-.5581,4.2226,0;-3.1035,3.6804,0;4.8996,-2.427,0;4.6307,.1616,0;.3147,-1.7798,0;-1.6291,.9257,0;-1.0155,5.4808,0;-1.685,6.2237,0;-.9788,6.187,0;-2.4183,-4.3512,0;-1.5024,-3.9497,0;-1.7596,-4.6084,0;
Duplicates	CHEMBL5199528
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199528.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199528.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199528.sdf