CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194719 (2537353)

Formula C₂₄H₁₆BrFO₃

MW 451.29

InChIKey WYRFZTFZPZDGIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.95

logP 6.9061

PSA 39.44

MR 115.607

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.88413

PM7_Total_Energy_ev -4735.35115

PM7_Electronic_Energy_ev -38395.08278

PM7_Dipole_Debye 2.94011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 370.94

PM7_COSMO_Volue_cubic_ang 481.29

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 3.391364628109939

OPENEYE_Name (~{Z})-1-[4-bromo-2-(4-fluorophenyl)benzofuran-7-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1c2cc3c(o2)c(ccc3Br)C(=O)C=Cc4ccc(cc4)OC)F

Canonical_SMILES COc1ccc(cc1)/C=CC(=O)c1ccc(c2c1oc(c2)c1ccc(cc1)F)Br

InChI 1/C24H16BrFO3/c1-28-18-9-2-15(3-10-18)4-13-22(27)19-11-12-21(25)20-14-23(29-24(19)20)16-5-7-17(26)8-6-16/h2-14H,1H3

InChI_3D 1S/C24H16BrFO3/c1-28-18-9-2-15(3-10-18)4-13-22(27)19-11-12-21(25)20-14-23(29-24(19)20)16-5-7-17(26)8-6-16/h2-14H,1H3/b13-4-

AuxInfo 1/0/N:24,3,4,21,1,2,8,9,6,7,5,10,22,11,14,13,18,17,15,12,19,23,20,16,29,28,25,27,26/E:(2,3)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCOOOFBrHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;d1;s2;d5;;s11;s1d2;s3d4;s5;s12d15;s6d7;s8d9;s10d12;d11s13;s14;w21;s15s22;;d23;s16s20;s17s24;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s24;s24;s24;/rC:4.7832,1.3699,0;4.7834,-.3651,0;2.5971,5.5138,0;3.4646,4.0113,0;0,1.0058,0;3.4677,6.0164,0;4.3352,4.5139,0;5.7884,1.3699,0;5.7886,-.3651,0;;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;2.6001,4.5138,0;.868,1.5138,0;1.736,1.0058,0;4.3411,5.519,0;6.2962,.5025,0;.868,-.4978,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;.868,2.5138,0;5.2071,7.019,0;.002,3.0138,0;2.6938,1.3169,0;5.2071,6.019,0;7.2962,.5025,0;.8675,-1.4978,0;4.5326,1.8025,0;4.5327,-.7978,0;2.1638,5.7632,0;3.4639,3.5113,0;-.4337,1.2545,0;3.4662,6.5164,0;4.7675,4.2626,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4327,-.2506,0;2.8483,-.788,0;1.301,4.2638,0;2.167,2.7638,0;4.7071,7.019,0;5.7071,7.019,0;5.2071,7.519,0;

Duplicates CHEMBL5194719

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194719.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194719.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194719.sdf

Formula	C₂₄H₁₆BrFO₃
MW	451.29
InChIKey	WYRFZTFZPZDGIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.95
logP	6.9061
PSA	39.44
MR	115.607
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.88413
PM7_Total_Energy_ev	-4735.35115
PM7_Electronic_Energy_ev	-38395.08278
PM7_Dipole_Debye	2.94011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	370.94
PM7_COSMO_Volue_cubic_ang	481.29
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	3.391364628109939
OPENEYE_Name	(~{Z})-1-[4-bromo-2-(4-fluorophenyl)benzofuran-7-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1c2cc3c(o2)c(ccc3Br)C(=O)C=Cc4ccc(cc4)OC)F
Canonical_SMILES	COc1ccc(cc1)/C=CC(=O)c1ccc(c2c1oc(c2)c1ccc(cc1)F)Br
InChI	1/C24H16BrFO3/c1-28-18-9-2-15(3-10-18)4-13-22(27)19-11-12-21(25)20-14-23(29-24(19)20)16-5-7-17(26)8-6-16/h2-14H,1H3
InChI_3D	1S/C24H16BrFO3/c1-28-18-9-2-15(3-10-18)4-13-22(27)19-11-12-21(25)20-14-23(29-24(19)20)16-5-7-17(26)8-6-16/h2-14H,1H3/b13-4-
AuxInfo	1/0/N:24,3,4,21,1,2,8,9,6,7,5,10,22,11,14,13,18,17,15,12,19,23,20,16,29,28,25,27,26/E:(2,3)(5,6)(7,8)(9,10)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCOOOFBrHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;d1;s2;d5;;s11;s1d2;s3d4;s5;s12d15;s6d7;s8d9;s10d12;d11s13;s14;w21;s15s22;;d23;s16s20;s17s24;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s22;s24;s24;s24;/rC:4.7832,1.3699,0;4.7834,-.3651,0;2.5971,5.5138,0;3.4646,4.0113,0;0,1.0058,0;3.4677,6.0164,0;4.3352,4.5139,0;5.7884,1.3699,0;5.7886,-.3651,0;;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;2.6001,4.5138,0;.868,1.5138,0;1.736,1.0058,0;4.3411,5.519,0;6.2962,.5025,0;.868,-.4978,0;3.2858,.5023,0;1.734,4.0138,0;1.734,3.0138,0;.868,2.5138,0;5.2071,7.019,0;.002,3.0138,0;2.6938,1.3169,0;5.2071,6.019,0;7.2962,.5025,0;.8675,-1.4978,0;4.5326,1.8025,0;4.5327,-.7978,0;2.1638,5.7632,0;3.4639,3.5113,0;-.4337,1.2545,0;3.4662,6.5164,0;4.7675,4.2626,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4327,-.2506,0;2.8483,-.788,0;1.301,4.2638,0;2.167,2.7638,0;4.7071,7.019,0;5.7071,7.019,0;5.2071,7.519,0;
Duplicates	CHEMBL5194719
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194719.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194719.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194719.sdf