CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1790 (397)

Formula C₈H₇BrO₂

MW 215.05

InChIKey QOWSWEBLNVACCL-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

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 1.85

logP 2.0762

PSA 37.3

MR 45.6868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.84049

PM7_Total_Energy_ev -1890.34269

PM7_Electronic_Energy_ev -8876.33831

PM7_Dipole_Debye 2.78836

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.572

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 196.26

PM7_COSMO_Volue_cubic_ang 198.58

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 9.572

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 2.7526990791493096

OPENEYE_Name 2-(4-bromophenyl)acetic acid

SMILES c1cc(ccc1CC(=O)O)Br

Canonical_SMILES OC(=O)Cc1ccc(cc1)Br

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

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

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,11,9,10/E:(1,2)(3,4)(10,11)/F:1,2,3,4,8,5,6,7,11,10,9/E:(1,2)(3,4)/rA:18nCCCCCCCCOOBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;d7;s7;s6;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,-2,0;0,-1,0;-.866,-2.5,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.866,-3,0;

Duplicates ChEBI1790

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1790.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1790.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1790.sdf

Formula	C₈H₇BrO₂
MW	215.05
InChIKey	QOWSWEBLNVACCL-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
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	1.85
logP	2.0762
PSA	37.3
MR	45.6868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.84049
PM7_Total_Energy_ev	-1890.34269
PM7_Electronic_Energy_ev	-8876.33831
PM7_Dipole_Debye	2.78836
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.572
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	196.26
PM7_COSMO_Volue_cubic_ang	198.58
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	9.572
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	2.7526990791493096
OPENEYE_Name	2-(4-bromophenyl)acetic acid
SMILES	c1cc(ccc1CC(=O)O)Br
Canonical_SMILES	OC(=O)Cc1ccc(cc1)Br
InChI	1/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,11,9,10/E:(1,2)(3,4)(10,11)/F:1,2,3,4,8,5,6,7,11,10,9/E:(1,2)(3,4)/rA:18nCCCCCCCCOOBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;d7;s7;s6;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,-2,0;0,-1,0;-.866,-2.5,0;.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.866,-3,0;
Duplicates	ChEBI1790
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1790.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1790.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1790.sdf