CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02198 (2454)

Formula C₂H₃BrO₂

MW 138.95

InChIKey KDPAWGWELVVRCH-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 0.4659

PSA 37.3

MR 21.3698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.67839

PM7_Total_Energy_ev -1099.51121

PM7_Electronic_Energy_ev -3257.48074

PM7_Dipole_Debye 2.32856

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.567

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 116.01

PM7_COSMO_Volue_cubic_ang 102.75

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 10.567

PM7_Energy_Gap_ev 10.386

PM7_Global_Hardness_ev 5.193

PM7_Global_Softness_ev 0.19256691700365877

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -1.29825

PM7_Electrophilicity_ev 2.7806543423839782

OPENEYE_Name 2-bromoacetic acid

SMILES C(=O)(CBr)O

Canonical_SMILES OC(=O)CBr

InChI 1/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H

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:2,1,5,4,3/rA:8nCCOOBrHHH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;

Duplicates DB02198

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02198.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02198.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02198.sdf

Formula	C₂H₃BrO₂
MW	138.95
InChIKey	KDPAWGWELVVRCH-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	0.4659
PSA	37.3
MR	21.3698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.67839
PM7_Total_Energy_ev	-1099.51121
PM7_Electronic_Energy_ev	-3257.48074
PM7_Dipole_Debye	2.32856
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.567
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	116.01
PM7_COSMO_Volue_cubic_ang	102.75
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	10.567
PM7_Energy_Gap_ev	10.386
PM7_Global_Hardness_ev	5.193
PM7_Global_Softness_ev	0.19256691700365877
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-1.29825
PM7_Electrophilicity_ev	2.7806543423839782
OPENEYE_Name	2-bromoacetic acid
SMILES	C(=O)(CBr)O
Canonical_SMILES	OC(=O)CBr
InChI	1/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H
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:2,1,5,4,3/rA:8nCCOOBrHHH/rB:s1;d1;s1;s2;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;
Duplicates	DB02198
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02198.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02198.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02198.sdf