CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104927 (5120)

Formula C₁₀H₉BrO₄

MW 273.08

InChIKey RLSUZPAAQRBGTM-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.7276

PSA 63.6

MR 57.5773

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.81805

PM7_Total_Energy_ev -2752.86523

PM7_Electronic_Energy_ev -14371.56057

PM7_Dipole_Debye 5.66714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 248.8

PM7_COSMO_Volue_cubic_ang 255.8

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 8.931

PM7_Global_Hardness_ev 4.4655

PM7_Global_Softness_ev 0.22393908856790953

PM7_Chemical_Potential_ev -5.3265

PM7_Electronigativity_ev 5.3265

PM7_Back_Donation_Energy_ev -1.116375

PM7_Electrophilicity_ev 3.176755374538126

OPENEYE_Name 2-[4-(2-bromoacetyl)phenoxy]acetic acid

SMILES c1cc(ccc1C(=O)CBr)OCC(=O)O

Canonical_SMILES BrCC(=O)c1ccc(cc1)OCC(=O)O

InChI 1/C10H9BrO4/c11-5-9(12)7-1-3-8(4-2-7)15-6-10(13)14/h1-4H,5-6H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H9BrO4/c11-5-9(12)7-1-3-8(4-2-7)15-6-10(13)14/h1-4H,5-6H2,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,9,10,5,6,7,8,15,11,12,13,14/E:(1,2)(3,4)(13,14)/F:1,2,3,4,9,10,5,6,7,8,15,11,13,12,14/E:(1,2)(3,4)/rA:24nCCCCCCCCCCOOOOBrHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s8;d7;d8;s8;s6s10;s9;s1;s2;s3;s4;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1.7321,4.0104,0;.866,-1.5,0;-.866,3.5104,0;-.866,-1.5,0;-1.7321,5.0104,0;-2.5981,3.5104,0;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;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,3.7604,0;

Duplicates CHEMBL104927

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104927.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104927.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104927.sdf

Formula	C₁₀H₉BrO₄
MW	273.08
InChIKey	RLSUZPAAQRBGTM-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.7276
PSA	63.6
MR	57.5773
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.81805
PM7_Total_Energy_ev	-2752.86523
PM7_Electronic_Energy_ev	-14371.56057
PM7_Dipole_Debye	5.66714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	248.8
PM7_COSMO_Volue_cubic_ang	255.8
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	8.931
PM7_Global_Hardness_ev	4.4655
PM7_Global_Softness_ev	0.22393908856790953
PM7_Chemical_Potential_ev	-5.3265
PM7_Electronigativity_ev	5.3265
PM7_Back_Donation_Energy_ev	-1.116375
PM7_Electrophilicity_ev	3.176755374538126
OPENEYE_Name	2-[4-(2-bromoacetyl)phenoxy]acetic acid
SMILES	c1cc(ccc1C(=O)CBr)OCC(=O)O
Canonical_SMILES	BrCC(=O)c1ccc(cc1)OCC(=O)O
InChI	1/C10H9BrO4/c11-5-9(12)7-1-3-8(4-2-7)15-6-10(13)14/h1-4H,5-6H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H9BrO4/c11-5-9(12)7-1-3-8(4-2-7)15-6-10(13)14/h1-4H,5-6H2,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,9,10,5,6,7,8,15,11,12,13,14/E:(1,2)(3,4)(13,14)/F:1,2,3,4,9,10,5,6,7,8,15,11,13,12,14/E:(1,2)(3,4)/rA:24nCCCCCCCCCCOOOOBrHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7;s8;d7;d8;s8;s6s10;s9;s1;s2;s3;s4;s9;s9;s10;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1.7321,4.0104,0;.866,-1.5,0;-.866,3.5104,0;-.866,-1.5,0;-1.7321,5.0104,0;-2.5981,3.5104,0;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;-.616,3.9434,0;-1.116,3.0774,0;-3.0311,3.7604,0;
Duplicates	CHEMBL104927
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104927.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104927.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104927.sdf