CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102144 (2306)

Formula C₂₀H₁₅BrO₂

MW 367.24

InChIKey PYFSWHDVAVZUTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.23

logP 5.5697

PSA 26.3

MR 96.2935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.61722

PM7_Total_Energy_ev -3471.39252

PM7_Electronic_Energy_ev -24946.88073

PM7_Dipole_Debye 2.44308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 341.62

PM7_COSMO_Volue_cubic_ang 388.4

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.9146855292462783

OPENEYE_Name methyl 2-[4-(4-bromophenyl)phenyl]benzoate

SMILES c1ccc(c(c1)c2ccc(cc2)c3ccc(cc3)Br)C(=O)OC

Canonical_SMILES COC(=O)c1ccccc1c1ccc(cc1)c1ccc(cc1)Br

InChI 1/C20H15BrO2/c1-23-20(22)19-5-3-2-4-18(19)16-8-6-14(7-9-16)15-10-12-17(21)13-11-15/h2-13H,1H3

InChI_3D 1S/C20H15BrO2/c1-23-20(22)19-5-3-2-4-18(19)16-8-6-14(7-9-16)15-10-12-17(21)13-11-15/h2-13H,1H3

AuxInfo 1/0/N:20,1,2,3,10,4,5,6,7,8,9,11,12,13,15,14,18,16,17,19,23,21,22/E:(6,7)(8,9)(10,11)(12,13)/rA:38nCCCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d8;s9;s4d5;s6d7;s8d9s13;d3s14;d10s16;s11d12;s17;;d19;s19s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;3.479,2.0002,0;2.6159,3.5053,0;2.607,1.5001,0;1.7439,3.0052,0;4.3466,4.4977,0;5.2096,2.9926,0;-.8675,1.5027,0;5.2186,4.9977,0;6.0816,3.4926,0;3.479,3.0002,0;1.735,2.0001,0;4.3465,3.4976,0;.8675,1.5027,0;0,2.0104,0;6.0905,4.4977,0;0,3.7604,0;-1.7321,3.7604,0;.866,4.2604,0;-.866,4.2604,0;6.958,4.9951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9116,1.7495,0;2.6181,4.0053,0;2.607,1.0001,0;1.3124,3.2578,0;3.9139,4.7483,0;5.2074,2.4926,0;-1.3012,1.7514,0;5.2186,5.4977,0;6.5132,3.24,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;

Duplicates CHEMBL102144

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102144.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102144.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102144.sdf

Formula	C₂₀H₁₅BrO₂
MW	367.24
InChIKey	PYFSWHDVAVZUTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.23
logP	5.5697
PSA	26.3
MR	96.2935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.61722
PM7_Total_Energy_ev	-3471.39252
PM7_Electronic_Energy_ev	-24946.88073
PM7_Dipole_Debye	2.44308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	341.62
PM7_COSMO_Volue_cubic_ang	388.4
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.9146855292462783
OPENEYE_Name	methyl 2-[4-(4-bromophenyl)phenyl]benzoate
SMILES	c1ccc(c(c1)c2ccc(cc2)c3ccc(cc3)Br)C(=O)OC
Canonical_SMILES	COC(=O)c1ccccc1c1ccc(cc1)c1ccc(cc1)Br
InChI	1/C20H15BrO2/c1-23-20(22)19-5-3-2-4-18(19)16-8-6-14(7-9-16)15-10-12-17(21)13-11-15/h2-13H,1H3
InChI_3D	1S/C20H15BrO2/c1-23-20(22)19-5-3-2-4-18(19)16-8-6-14(7-9-16)15-10-12-17(21)13-11-15/h2-13H,1H3
AuxInfo	1/0/N:20,1,2,3,10,4,5,6,7,8,9,11,12,13,15,14,18,16,17,19,23,21,22/E:(6,7)(8,9)(10,11)(12,13)/rA:38nCCCCCCCCCCCCCCCCCCCCOOBrHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;s2;d8;s9;s4d5;s6d7;s8d9s13;d3s14;d10s16;s11d12;s17;;d19;s19s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;3.479,2.0002,0;2.6159,3.5053,0;2.607,1.5001,0;1.7439,3.0052,0;4.3466,4.4977,0;5.2096,2.9926,0;-.8675,1.5027,0;5.2186,4.9977,0;6.0816,3.4926,0;3.479,3.0002,0;1.735,2.0001,0;4.3465,3.4976,0;.8675,1.5027,0;0,2.0104,0;6.0905,4.4977,0;0,3.7604,0;-1.7321,3.7604,0;.866,4.2604,0;-.866,4.2604,0;6.958,4.9951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9116,1.7495,0;2.6181,4.0053,0;2.607,1.0001,0;1.3124,3.2578,0;3.9139,4.7483,0;5.2074,2.4926,0;-1.3012,1.7514,0;5.2186,5.4977,0;6.5132,3.24,0;-1.9821,4.1934,0;-1.4821,3.3274,0;-2.1651,3.5104,0;
Duplicates	CHEMBL102144
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102144.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102144.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102144.sdf