CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188852 (103133)

Formula C₄H₄Br₂O₂

MW 243.88

InChIKey RZMOICJDRADLCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

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 0.94

logP 0.9144

PSA 34.14

MR 37.482

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.284

PM7_Total_Energy_ev -1580.22801

PM7_Electronic_Energy_ev -6037.75191

PM7_Dipole_Debye 0.01797

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.326

PM7_LUMO_Energy_ev -1.429

PM7_COSMO_Area_square_ang 171.9

PM7_COSMO_Volue_cubic_ang 169.07

PM7_Electron_Affinity_ev 1.429

PM7_Ionization_Energy_ev 10.326

PM7_Energy_Gap_ev 8.897

PM7_Global_Hardness_ev 4.4485

PM7_Global_Softness_ev 0.22479487467685738

PM7_Chemical_Potential_ev -5.8775

PM7_Electronigativity_ev 5.8775

PM7_Back_Donation_Energy_ev -1.112125

PM7_Electrophilicity_ev 3.8827701753400023

OPENEYE_Name 1,4-dibromobutane-2,3-dione

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

Canonical_SMILES BrCC(=O)C(=O)CBr

InChI 1/C4H4Br2O2/c5-1-3(7)4(8)2-6/h1-2H2

InChI_3D 1S/C4H4Br2O2/c5-1-3(7)4(8)2-6/h1-2H2

AuxInfo 1/0/N:3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)/rA:12nCCCCOOBrBrHHHH/rB:s1;s1;s2;d1;d2;s3;s4;s3;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;

Duplicates ChEBI188852

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188852.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188852.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188852.sdf

Formula	C₄H₄Br₂O₂
MW	243.88
InChIKey	RZMOICJDRADLCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
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	0.94
logP	0.9144
PSA	34.14
MR	37.482
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.284
PM7_Total_Energy_ev	-1580.22801
PM7_Electronic_Energy_ev	-6037.75191
PM7_Dipole_Debye	0.01797
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.326
PM7_LUMO_Energy_ev	-1.429
PM7_COSMO_Area_square_ang	171.9
PM7_COSMO_Volue_cubic_ang	169.07
PM7_Electron_Affinity_ev	1.429
PM7_Ionization_Energy_ev	10.326
PM7_Energy_Gap_ev	8.897
PM7_Global_Hardness_ev	4.4485
PM7_Global_Softness_ev	0.22479487467685738
PM7_Chemical_Potential_ev	-5.8775
PM7_Electronigativity_ev	5.8775
PM7_Back_Donation_Energy_ev	-1.112125
PM7_Electrophilicity_ev	3.8827701753400023
OPENEYE_Name	1,4-dibromobutane-2,3-dione
SMILES	C(=O)(C(=O)CBr)CBr
Canonical_SMILES	BrCC(=O)C(=O)CBr
InChI	1/C4H4Br2O2/c5-1-3(7)4(8)2-6/h1-2H2
InChI_3D	1S/C4H4Br2O2/c5-1-3(7)4(8)2-6/h1-2H2
AuxInfo	1/0/N:3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)/rA:12nCCCCOOBrBrHHHH/rB:s1;s1;s2;d1;d2;s3;s4;s3;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;
Duplicates	ChEBI188852
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188852.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188852.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188852.sdf