CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17135 (13364)

Formula C₃H₃BrO₃

MW 166.96

InChIKey PRRZDZJYSJLDBS-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 0.035

PSA 54.37

MR 26.3768

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.29062

PM7_Total_Energy_ev -1517.08692

PM7_Electronic_Energy_ev -5191.70705

PM7_Dipole_Debye 1.76174

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.561

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 139.57

PM7_COSMO_Volue_cubic_ang 129.62

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 10.561

PM7_Energy_Gap_ev 9.402

PM7_Global_Hardness_ev 4.701

PM7_Global_Softness_ev 0.21272069772388855

PM7_Chemical_Potential_ev -5.86

PM7_Electronigativity_ev 5.86

PM7_Back_Donation_Energy_ev -1.17525

PM7_Electrophilicity_ev 3.6523718357796215

OPENEYE_Name 3-bromo-2-oxo-propanoic acid

SMILES C(=O)(C(=O)O)CBr

Canonical_SMILES OC(=O)C(=O)CBr

InChI 1/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/f/h6H

InChI_3D 1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)

AuxInfo 1/1/N:3,1,2,7,4,5,6/E:(6,7)/F:3,1,2,7,4,6,5/rA:10nCCCOOOBrHHH/rB:s1;s1;d1;d2;s2;s3;s3;s3;s6;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1,1.7321,0;-.067,1.116,0;-.933,.616,0;-.25,-2.1651,0;

Duplicates DB17135

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17135.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17135.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17135.sdf

Formula	C₃H₃BrO₃
MW	166.96
InChIKey	PRRZDZJYSJLDBS-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	0.035
PSA	54.37
MR	26.3768
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.29062
PM7_Total_Energy_ev	-1517.08692
PM7_Electronic_Energy_ev	-5191.70705
PM7_Dipole_Debye	1.76174
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.561
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	139.57
PM7_COSMO_Volue_cubic_ang	129.62
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	10.561
PM7_Energy_Gap_ev	9.402
PM7_Global_Hardness_ev	4.701
PM7_Global_Softness_ev	0.21272069772388855
PM7_Chemical_Potential_ev	-5.86
PM7_Electronigativity_ev	5.86
PM7_Back_Donation_Energy_ev	-1.17525
PM7_Electrophilicity_ev	3.6523718357796215
OPENEYE_Name	3-bromo-2-oxo-propanoic acid
SMILES	C(=O)(C(=O)O)CBr
Canonical_SMILES	OC(=O)C(=O)CBr
InChI	1/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/f/h6H
InChI_3D	1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
AuxInfo	1/1/N:3,1,2,7,4,5,6/E:(6,7)/F:3,1,2,7,4,6,5/rA:10nCCCOOOBrHHH/rB:s1;s1;d1;d2;s2;s3;s3;s3;s6;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1,1.7321,0;-.067,1.116,0;-.933,.616,0;-.25,-2.1651,0;
Duplicates	DB17135
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17135.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17135.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17135.sdf