CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186078 (2527905)

Formula C₂₆H₁₉BrO₅

MW 491.34

InChIKey UIUOLWDFGZXFLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

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 1

XLogP3 0

XLogP 6.09

logP 5.7007

PSA 61.83

MR 125.33

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.40136

PM7_Total_Energy_ev -5146.08697

PM7_Electronic_Energy_ev -42560.81423

PM7_Dipole_Debye 4.91839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -1.733

PM7_COSMO_Area_square_ang 451.02

PM7_COSMO_Volue_cubic_ang 516.54

PM7_Electron_Affinity_ev 1.733

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -5.382

PM7_Electronigativity_ev 5.382

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 3.969022197862428

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

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

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

InChI 1/C26H19BrO5/c1-30-20-12-6-16(7-13-20)14-22-23(18-4-3-5-21(15-18)31-2)24(26(29)32-22)25(28)17-8-10-19(27)11-9-17/h3-15H,1-2H3

InChI_3D 1S/C26H19BrO5/c1-30-20-12-6-16(7-13-20)14-22-23(18-4-3-5-21(15-18)31-2)24(26(29)32-22)25(28)17-8-10-19(27)11-9-17/h3-15H,1-2H3/b22-14-

AuxInfo 1/0/N:25,26,1,2,7,3,4,5,6,10,11,8,9,23,12,14,15,13,18,16,17,21,19,20,24,22,32,28,27,30,31,29/E:(6,7)(8,9)(10,11)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOBrHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;d5;s6;;s2d12;s3d4;s5d6;s8d9;d7s12;s10d11;s13;d19;s19;s20;s14w21;s15s20;;;d22;d24;s21s22;s16s25;s17s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s25;s25;s25;s26;s26;s26;/rC:-2.1758,-1.5096,0;-1.5834,-.7039,0;-.7212,2.9058,0;-2.4181,2.5444,0;3.6075,-2.1251,0;3.4283,-.3994,0;-1.7695,-2.429,0;-.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;-.7708,-2.5427,0;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;-1.3502,5.8523,0;-.9566,-4.2648,0;2.2648,1.2595,0;1.6206,-2.3301,0;.5008,1.5426,0;-2.0931,5.1828,0;-.3666,-3.4574,0;6.0173,-1.0026,0;-2.6728,-1.4552,0;-1.7855,-.2465,0;-.2458,2.7508,0;-2.7891,2.2091,0;3.403,-2.5814,0;3.1343,.005,0;-2.0657,-2.8318,0;-.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;-.5529,-4.5598,0;-1.2516,-4.6684,0;-1.3603,-3.9697,0;

Duplicates CHEMBL5186078

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186078.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186078.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186078.sdf

Formula	C₂₆H₁₉BrO₅
MW	491.34
InChIKey	UIUOLWDFGZXFLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
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	1
XLogP3	0
XLogP	6.09
logP	5.7007
PSA	61.83
MR	125.33
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.40136
PM7_Total_Energy_ev	-5146.08697
PM7_Electronic_Energy_ev	-42560.81423
PM7_Dipole_Debye	4.91839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-1.733
PM7_COSMO_Area_square_ang	451.02
PM7_COSMO_Volue_cubic_ang	516.54
PM7_Electron_Affinity_ev	1.733
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-5.382
PM7_Electronigativity_ev	5.382
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	3.969022197862428
OPENEYE_Name	(5~{Z})-3-(4-bromobenzoyl)-4-(3-methoxyphenyl)-5-[(4-methoxyphenyl)methylene]furan-2-one
SMILES	c1cc(cc(c1)OC)C2=C(C(=O)OC2=Cc3ccc(cc3)OC)C(=O)c4ccc(cc4)Br
Canonical_SMILES	COc1cccc(c1)C1=C(C(=O)O/C/1=Cc1ccc(cc1)OC)C(=O)c1ccc(cc1)Br
InChI	1/C26H19BrO5/c1-30-20-12-6-16(7-13-20)14-22-23(18-4-3-5-21(15-18)31-2)24(26(29)32-22)25(28)17-8-10-19(27)11-9-17/h3-15H,1-2H3
InChI_3D	1S/C26H19BrO5/c1-30-20-12-6-16(7-13-20)14-22-23(18-4-3-5-21(15-18)31-2)24(26(29)32-22)25(28)17-8-10-19(27)11-9-17/h3-15H,1-2H3/b22-14-
AuxInfo	1/0/N:25,26,1,2,7,3,4,5,6,10,11,8,9,23,12,14,15,13,18,16,17,21,19,20,24,22,32,28,27,30,31,29/E:(6,7)(8,9)(10,11)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOBrHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;d5;s6;;s2d12;s3d4;s5d6;s8d9;d7s12;s10d11;s13;d19;s19;s20;s14w21;s15s20;;;d22;d24;s21s22;s16s25;s17s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s25;s25;s25;s26;s26;s26;/rC:-2.1758,-1.5096,0;-1.5834,-.7039,0;-.7212,2.9058,0;-2.4181,2.5444,0;3.6075,-2.1251,0;3.4283,-.3994,0;-1.7695,-2.429,0;-.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;-.7708,-2.5427,0;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;-1.3502,5.8523,0;-.9566,-4.2648,0;2.2648,1.2595,0;1.6206,-2.3301,0;.5008,1.5426,0;-2.0931,5.1828,0;-.3666,-3.4574,0;6.0173,-1.0026,0;-2.6728,-1.4552,0;-1.7855,-.2465,0;-.2458,2.7508,0;-2.7891,2.2091,0;3.403,-2.5814,0;3.1343,.005,0;-2.0657,-2.8318,0;-.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;-.5529,-4.5598,0;-1.2516,-4.6684,0;-1.3603,-3.9697,0;
Duplicates	CHEMBL5186078
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186078.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186078.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186078.sdf