CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19480_t1 (7138)

Formula C₆H₃BrO₅

MW 234.99

InChIKey QHHITOCIVSHOCS-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 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 0.8763

PSA 94.83

MR 42.9934

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.71348

PM7_Total_Energy_ev -2477.27054

PM7_Electronic_Energy_ev -10656.37269

PM7_Dipole_Debye 15.792

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.376

PM7_LUMO_Energy_ev 6.218

PM7_COSMO_Area_square_ang 197.94

PM7_COSMO_Volue_cubic_ang 197.66

PM7_Electron_Affinity_ev -6.218

PM7_Ionization_Energy_ev 2.376

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev 1.921

PM7_Electronigativity_ev -1.921

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 0.42939737025831975

OPENEYE_Name (2~{E},4~{Z})-2-bromo-4-hydroxy-hexa-2,4-dienedioate

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

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

InChI 1/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1-2,8H,(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/h1-2,8H,(H,9,10)(H,11,12)/b3-2-,4-1+

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:15nCCCCCCOOOO-O-BrHHH/rB:w1;s1;s2;;w3s5;d4;d5;s3;s4;s5;s2;s1;s6;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;-1.5,.866,0;1,-1.7321,0;-1.5,2.5981,0;0,1.7321,0;-.5,-2.5981,0;-3,1.7321,0;-1.5,-.866,0;.5,0,0;-1.75,.433,0;-.25,2.1651,0;

Duplicates ChEBI19480_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19480_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19480_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19480_t1.sdf

Formula	C₆H₃BrO₅
MW	234.99
InChIKey	QHHITOCIVSHOCS-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	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	0.8763
PSA	94.83
MR	42.9934
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.71348
PM7_Total_Energy_ev	-2477.27054
PM7_Electronic_Energy_ev	-10656.37269
PM7_Dipole_Debye	15.792
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.376
PM7_LUMO_Energy_ev	6.218
PM7_COSMO_Area_square_ang	197.94
PM7_COSMO_Volue_cubic_ang	197.66
PM7_Electron_Affinity_ev	-6.218
PM7_Ionization_Energy_ev	2.376
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	1.921
PM7_Electronigativity_ev	-1.921
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	0.42939737025831975
OPENEYE_Name	(2~{E},4~{Z})-2-bromo-4-hydroxy-hexa-2,4-dienedioate
SMILES	C(=C(C(=O)[O-])Br)C(=CC(=O)[O-])O
Canonical_SMILES	OC(=O)/C=C(/C=C(C(=O)O)/Br)O
InChI	1/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1-2,8H,(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/h1-2,8H,(H,9,10)(H,11,12)/b3-2-,4-1+
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:15nCCCCCCOOOO-O-BrHHH/rB:w1;s1;s2;;w3s5;d4;d5;s3;s4;s5;s2;s1;s6;s9;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;-1.5,.866,0;1,-1.7321,0;-1.5,2.5981,0;0,1.7321,0;-.5,-2.5981,0;-3,1.7321,0;-1.5,-.866,0;.5,0,0;-1.75,.433,0;-.25,2.1651,0;
Duplicates	ChEBI19480_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19480_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19480_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19480_t1.sdf