CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19480_t0 (7137)

Formula C₆H₃BrO₅

MW 234.99

InChIKey BUEHDPHFFMWTBP-KVZVXJQZNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 0.3936

PSA 91.67

MR 42.0956

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.61155

PM7_Total_Energy_ev -2477.74363

PM7_Electronic_Energy_ev -10752.18187

PM7_Dipole_Debye 12.56959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.484

PM7_LUMO_Energy_ev 6.614

PM7_COSMO_Area_square_ang 197.53

PM7_COSMO_Volue_cubic_ang 201.56

PM7_Electron_Affinity_ev -6.614

PM7_Ionization_Energy_ev 2.484

PM7_Energy_Gap_ev 9.098

PM7_Global_Hardness_ev 4.549

PM7_Global_Softness_ev 0.21982853374367992

PM7_Chemical_Potential_ev 2.065

PM7_Electronigativity_ev -2.065

PM7_Back_Donation_Energy_ev -1.13725

PM7_Electrophilicity_ev 0.4686991646515718

OPENEYE_Name (~{E})-2-bromo-4-oxo-hex-2-enedioate

SMILES C(=C(C(=O)[O-])Br)C(=O)CC(=O)[O-]

Canonical_SMILES OC(=O)CC(=O)/C=C(C(=O)O)/Br

InChI 1/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/fC6H3BrO5/q-2

InChI_3D 1S/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/b4-1+

AuxInfo 1/1/N:1,6,3,2,5,4,12,9,8,11,7,10/E:(9,10)(11,12)/F:m/E:m/rA:15nCCCCCCO-O-OOOBrHHH/rB:w1;s1;s2;;s3s5;s4;s5;d3;d4;d5;s2;s1;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,1.7321,0;-.5,-2.5981,0;0,3.4641,0;-1.5,.866,0;1,-1.7321,0;1.5,2.5981,0;-1.5,-.866,0;.5,0,0;-.433,1.9821,0;.433,1.4821,0;

Duplicates ChEBI19480_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19480_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19480_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19480_t0.sdf

Formula	C₆H₃BrO₅
MW	234.99
InChIKey	BUEHDPHFFMWTBP-KVZVXJQZNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	0.3936
PSA	91.67
MR	42.0956
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.61155
PM7_Total_Energy_ev	-2477.74363
PM7_Electronic_Energy_ev	-10752.18187
PM7_Dipole_Debye	12.56959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.484
PM7_LUMO_Energy_ev	6.614
PM7_COSMO_Area_square_ang	197.53
PM7_COSMO_Volue_cubic_ang	201.56
PM7_Electron_Affinity_ev	-6.614
PM7_Ionization_Energy_ev	2.484
PM7_Energy_Gap_ev	9.098
PM7_Global_Hardness_ev	4.549
PM7_Global_Softness_ev	0.21982853374367992
PM7_Chemical_Potential_ev	2.065
PM7_Electronigativity_ev	-2.065
PM7_Back_Donation_Energy_ev	-1.13725
PM7_Electrophilicity_ev	0.4686991646515718
OPENEYE_Name	(~{E})-2-bromo-4-oxo-hex-2-enedioate
SMILES	C(=C(C(=O)[O-])Br)C(=O)CC(=O)[O-]
Canonical_SMILES	OC(=O)CC(=O)/C=C(C(=O)O)/Br
InChI	1/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/fC6H3BrO5/q-2
InChI_3D	1S/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/b4-1+
AuxInfo	1/1/N:1,6,3,2,5,4,12,9,8,11,7,10/E:(9,10)(11,12)/F:m/E:m/rA:15nCCCCCCO-O-OOOBrHHH/rB:w1;s1;s2;;s3s5;s4;s5;d3;d4;d5;s2;s1;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;0,1.7321,0;-.5,-2.5981,0;0,3.4641,0;-1.5,.866,0;1,-1.7321,0;1.5,2.5981,0;-1.5,-.866,0;.5,0,0;-.433,1.9821,0;.433,1.4821,0;
Duplicates	ChEBI19480_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19480_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19480_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19480_t0.sdf