CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101846 (1986)

Formula C₈H₇BrO₂

MW 215.05

InChIKey CQQSQBRPAJSTFB-KZFATGLANA-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 1.82

logP 2.2797

PSA 37.3

MR 46.2373

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.7473

PM7_Total_Energy_ev -1890.42678

PM7_Electronic_Energy_ev -8895.24055

PM7_Dipole_Debye 2.34975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.148

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 194.69

PM7_COSMO_Volue_cubic_ang 198.06

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 10.148

PM7_Energy_Gap_ev 9.081

PM7_Global_Hardness_ev 4.5405

PM7_Global_Softness_ev 0.22024006166721727

PM7_Chemical_Potential_ev -5.6075

PM7_Electronigativity_ev 5.6075

PM7_Back_Donation_Energy_ev -1.135125

PM7_Electrophilicity_ev 3.4626204437837242

OPENEYE_Name 4-(bromomethyl)benzoic acid

SMILES c1cc(ccc1C(=O)O)CBr

Canonical_SMILES BrCc1ccc(cc1)C(=O)O

InChI 1/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)/f/h10H

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

AuxInfo 1/1/N:3,4,1,2,8,6,5,7,11,9,10/E:(1,2)(3,4)(10,11)/F:3,4,1,2,8,6,5,7,11,10,9/E:(1,2)(3,4)/rA:18nCCCCCCCCOOBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;d7;s7;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;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;.866,-2,0;

Duplicates CHEMBL101846

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101846.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101846.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101846.sdf

Formula	C₈H₇BrO₂
MW	215.05
InChIKey	CQQSQBRPAJSTFB-KZFATGLANA-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	1.82
logP	2.2797
PSA	37.3
MR	46.2373
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.7473
PM7_Total_Energy_ev	-1890.42678
PM7_Electronic_Energy_ev	-8895.24055
PM7_Dipole_Debye	2.34975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.148
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	194.69
PM7_COSMO_Volue_cubic_ang	198.06
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	10.148
PM7_Energy_Gap_ev	9.081
PM7_Global_Hardness_ev	4.5405
PM7_Global_Softness_ev	0.22024006166721727
PM7_Chemical_Potential_ev	-5.6075
PM7_Electronigativity_ev	5.6075
PM7_Back_Donation_Energy_ev	-1.135125
PM7_Electrophilicity_ev	3.4626204437837242
OPENEYE_Name	4-(bromomethyl)benzoic acid
SMILES	c1cc(ccc1C(=O)O)CBr
Canonical_SMILES	BrCc1ccc(cc1)C(=O)O
InChI	1/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
AuxInfo	1/1/N:3,4,1,2,8,6,5,7,11,9,10/E:(1,2)(3,4)(10,11)/F:3,4,1,2,8,6,5,7,11,10,9/E:(1,2)(3,4)/rA:18nCCCCCCCCOOBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;d7;s7;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;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;.866,-2,0;
Duplicates	CHEMBL101846
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101846.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101846.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101846.sdf