CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3023 (982)

Formula C₁₇H₁₂Br₂O₃

MW 424.09

InChIKey WHQCHUCQKNIQEC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 5.4568

PSA 50.44

MR 93.2845

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.06036

PM7_Total_Energy_ev -3579.65138

PM7_Electronic_Energy_ev -25195.2258

PM7_Dipole_Debye 3.81527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.283

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 326.4

PM7_COSMO_Volue_cubic_ang 374.77

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 9.283

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -5.105

PM7_Electronigativity_ev 5.105

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 3.11883975586405

OPENEYE_Name (3,5-dibromo-4-hydroxy-phenyl)-(2-ethylbenzofuran-3-yl)methanone

SMILES c1ccc2c(c1)c(c(o2)CC)C(=O)c3cc(c(c(c3)Br)O)Br

Canonical_SMILES CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)cccc2

InChI 1/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3

InChI_3D 1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,8,7,12,13,14,10,9,15,11,21,22,18,20,19/E:(7,8)(11,12)(18,19)/rA:34nCCCCCCCCCCCCCCCCCOOOBrBrHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;d4s7;;s5d11;d6s11;d9;s8s9;;s14s16;d15;s10s14;s11;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s20;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.5869,-2.5134,0;2.8745,-3.6765,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;1.2236,-4.2101,0;.9144,-3.2537,0;2.2052,-4.4264,0;3.2858,.5023,0;3.2345,-1.9769,0;5.2858,.5024,0;4.2858,.5024,0;4.2126,-2.1848,0;2.6938,1.3169,0;.5512,-4.9503,0;-.0631,-3.0429,0;2.5128,-5.3779,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.4331,-2.0377,0;3.3637,-3.7797,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;4.2858,1.0024,0;4.2858,.0024,0;.7036,-5.4265,0;

Duplicates ChEBI3023

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3023.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3023.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3023.sdf

Formula	C₁₇H₁₂Br₂O₃
MW	424.09
InChIKey	WHQCHUCQKNIQEC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	5.4568
PSA	50.44
MR	93.2845
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.06036
PM7_Total_Energy_ev	-3579.65138
PM7_Electronic_Energy_ev	-25195.2258
PM7_Dipole_Debye	3.81527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.283
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	326.4
PM7_COSMO_Volue_cubic_ang	374.77
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	9.283
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-5.105
PM7_Electronigativity_ev	5.105
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	3.11883975586405
OPENEYE_Name	(3,5-dibromo-4-hydroxy-phenyl)-(2-ethylbenzofuran-3-yl)methanone
SMILES	c1ccc2c(c1)c(c(o2)CC)C(=O)c3cc(c(c(c3)Br)O)Br
Canonical_SMILES	CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)cccc2
InChI	1/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
InChI_3D	1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,8,7,12,13,14,10,9,15,11,21,22,18,20,19/E:(7,8)(11,12)(18,19)/rA:34nCCCCCCCCCCCCCCCCCOOOBrBrHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;d4s7;;s5d11;d6s11;d9;s8s9;;s14s16;d15;s10s14;s11;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s20;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.5869,-2.5134,0;2.8745,-3.6765,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;1.2236,-4.2101,0;.9144,-3.2537,0;2.2052,-4.4264,0;3.2858,.5023,0;3.2345,-1.9769,0;5.2858,.5024,0;4.2858,.5024,0;4.2126,-2.1848,0;2.6938,1.3169,0;.5512,-4.9503,0;-.0631,-3.0429,0;2.5128,-5.3779,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.4331,-2.0377,0;3.3637,-3.7797,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;4.2858,1.0024,0;4.2858,.0024,0;.7036,-5.4265,0;
Duplicates	ChEBI3023
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3023.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3023.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3023.sdf