CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102952 (3061)

Formula C₈H₇BrO₂

MW 215.05

InChIKey LJYOFQHKEWTQRH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.9698

PSA 37.3

MR 46.5295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.99426

PM7_Total_Energy_ev -1889.83296

PM7_Electronic_Energy_ev -8875.1975

PM7_Dipole_Debye 5.00528

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.802

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 193.95

PM7_COSMO_Volue_cubic_ang 196.47

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 9.802

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -5.293

PM7_Electronigativity_ev 5.293

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 3.106658793524063

OPENEYE_Name 2-bromo-1-(4-hydroxyphenyl)ethanone

SMILES c1cc(ccc1C(=O)CBr)O

Canonical_SMILES BrCC(=O)c1ccc(cc1)O

InChI 1/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2

InChI_3D 1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2

AuxInfo 1/0/N:1,2,3,4,8,5,6,7,11,10,9/E:(1,2)(3,4)/rA:18nCCCCCCCCOOBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s8;s1;s2;s3;s4;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;1.7321,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;

Duplicates CHEMBL102952

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102952.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102952.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102952.sdf

Formula	C₈H₇BrO₂
MW	215.05
InChIKey	LJYOFQHKEWTQRH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.9698
PSA	37.3
MR	46.5295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.99426
PM7_Total_Energy_ev	-1889.83296
PM7_Electronic_Energy_ev	-8875.1975
PM7_Dipole_Debye	5.00528
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.802
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	193.95
PM7_COSMO_Volue_cubic_ang	196.47
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	9.802
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-5.293
PM7_Electronigativity_ev	5.293
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	3.106658793524063
OPENEYE_Name	2-bromo-1-(4-hydroxyphenyl)ethanone
SMILES	c1cc(ccc1C(=O)CBr)O
Canonical_SMILES	BrCC(=O)c1ccc(cc1)O
InChI	1/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2
InChI_3D	1S/C8H7BrO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,10H,5H2
AuxInfo	1/0/N:1,2,3,4,8,5,6,7,11,10,9/E:(1,2)(3,4)/rA:18nCCCCCCCCOOBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s8;s1;s2;s3;s4;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;1.7321,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;
Duplicates	CHEMBL102952
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102952.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102952.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102952.sdf