CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192408 (106028)

Formula C₂H₂BrO₂

MW 137.94

InChIKey KDPAWGWELVVRCH-SKUWHGKPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 8

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 0.4659

PSA 37.3

MR 21.3698

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.75373

PM7_Total_Energy_ev -1087.75195

PM7_Electronic_Energy_ev -3074.13178

PM7_Dipole_Debye 9.12296

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.768

PM7_LUMO_Energy_ev 4.493

PM7_COSMO_Area_square_ang 114.74

PM7_COSMO_Volue_cubic_ang 101.55

PM7_Electron_Affinity_ev -4.493

PM7_Ionization_Energy_ev 4.768

PM7_Energy_Gap_ev 9.261

PM7_Global_Hardness_ev 4.6305

PM7_Global_Softness_ev 0.21595939963286903

PM7_Chemical_Potential_ev -0.1375

PM7_Electronigativity_ev 0.1375

PM7_Back_Donation_Energy_ev -1.157625

PM7_Electrophilicity_ev 0.002041491199654465

OPENEYE_Name 2-bromoacetate

SMILES C(=O)(CBr)[O-]

Canonical_SMILES OC(=O)CBr

InChI 1/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1/fC2H2BrO2/q-1

InChI_3D 1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)

AuxInfo 1/1/N:2,1,5,3,4/E:(4,5)/F:m/E:m/rA:7nCCO-OBrHH/rB:s1;s1;d1;s2;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;

Duplicates ChEBI192408

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192408.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192408.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192408.sdf

Formula	C₂H₂BrO₂
MW	137.94
InChIKey	KDPAWGWELVVRCH-SKUWHGKPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	8
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	0.4659
PSA	37.3
MR	21.3698
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.75373
PM7_Total_Energy_ev	-1087.75195
PM7_Electronic_Energy_ev	-3074.13178
PM7_Dipole_Debye	9.12296
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.768
PM7_LUMO_Energy_ev	4.493
PM7_COSMO_Area_square_ang	114.74
PM7_COSMO_Volue_cubic_ang	101.55
PM7_Electron_Affinity_ev	-4.493
PM7_Ionization_Energy_ev	4.768
PM7_Energy_Gap_ev	9.261
PM7_Global_Hardness_ev	4.6305
PM7_Global_Softness_ev	0.21595939963286903
PM7_Chemical_Potential_ev	-0.1375
PM7_Electronigativity_ev	0.1375
PM7_Back_Donation_Energy_ev	-1.157625
PM7_Electrophilicity_ev	0.002041491199654465
OPENEYE_Name	2-bromoacetate
SMILES	C(=O)(CBr)[O-]
Canonical_SMILES	OC(=O)CBr
InChI	1/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1/fC2H2BrO2/q-1
InChI_3D	1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)
AuxInfo	1/1/N:2,1,5,3,4/E:(4,5)/F:m/E:m/rA:7nCCO-OBrHH/rB:s1;s1;d1;s2;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;
Duplicates	ChEBI192408
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192408.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192408.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192408.sdf