CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103009 (3119)

Formula C₉H₉BrO₂

MW 229.07

InChIKey XQJAHBHCLXUGEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

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 0

XLogP3 0

XLogP 2.24

logP 2.2728

PSA 26.3

MR 50.9985

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.77698

PM7_Total_Energy_ev -2039.34243

PM7_Electronic_Energy_ev -10261.56481

PM7_Dipole_Debye 5.89934

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 213.49

PM7_COSMO_Volue_cubic_ang 218.29

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 2.9076015554553654

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

SMILES c1cc(ccc1C(=O)CBr)OC

Canonical_SMILES BrCC(=O)c1ccc(cc1)OC

InChI 1/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3

InChI_3D 1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3

AuxInfo 1/0/N:8,1,2,3,4,9,5,6,7,12,10,11/E:(2,3)(4,5)/rA:21nCCCCCCCCCOOBrHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;d7;s6s8;s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;.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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.116,-1.067,0;.616,-1.933,0;

Duplicates CHEMBL103009

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103009.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103009.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103009.sdf

Formula	C₉H₉BrO₂
MW	229.07
InChIKey	XQJAHBHCLXUGEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
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	0
XLogP3	0
XLogP	2.24
logP	2.2728
PSA	26.3
MR	50.9985
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.77698
PM7_Total_Energy_ev	-2039.34243
PM7_Electronic_Energy_ev	-10261.56481
PM7_Dipole_Debye	5.89934
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	213.49
PM7_COSMO_Volue_cubic_ang	218.29
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	2.9076015554553654
OPENEYE_Name	2-bromo-1-(4-methoxyphenyl)ethanone
SMILES	c1cc(ccc1C(=O)CBr)OC
Canonical_SMILES	BrCC(=O)c1ccc(cc1)OC
InChI	1/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
InChI_3D	1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
AuxInfo	1/0/N:8,1,2,3,4,9,5,6,7,12,10,11/E:(2,3)(4,5)/rA:21nCCCCCCCCCOOBrHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;d7;s6s8;s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,3.5104,0;.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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.116,-1.067,0;.616,-1.933,0;
Duplicates	CHEMBL103009
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103009.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103009.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103009.sdf