CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189155 (103407)

Formula C₈Br₄O₃

MW 463.7

InChIKey QHWKHLYUUZGSCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.0472

PSA 43.37

MR 66.988

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.2568

PM7_Total_Energy_ev -2756.63546

PM7_Electronic_Energy_ev -14309.82449

PM7_Dipole_Debye 3.32871

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.226

PM7_LUMO_Energy_ev -2.497

PM7_COSMO_Area_square_ang 240.58

PM7_COSMO_Volue_cubic_ang 268.15

PM7_Electron_Affinity_ev 2.497

PM7_Ionization_Energy_ev 10.226

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -6.3615

PM7_Electronigativity_ev 6.3615

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 5.235953195756243

OPENEYE_Name 4,5,6,7-tetrabromoisobenzofuran-1,3-dione

SMILES c12c(c(c(c(c1Br)Br)Br)Br)C(=O)OC2=O

Canonical_SMILES O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br

InChI 1/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11

InChI_3D 1S/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,12,13,14,15,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:15nCCCCCCCCOOOBrBrBrBr/rB:d1;s1;s2;d3;d4s5;s1;s2;d7;d8;s7s8;s3;s4;s5;s6;/rC:1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;3.0029,1.262,0;3.0028,-2.2695,0;3.2858,-.5036,0;.868,1.5079,0;.8674,-2.5037,0;-.8675,.4975,0;-.8653,-1.507,0;

Duplicates ChEBI189155

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189155.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189155.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189155.sdf

Formula	C₈Br₄O₃
MW	463.7
InChIKey	QHWKHLYUUZGSCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.0472
PSA	43.37
MR	66.988
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.2568
PM7_Total_Energy_ev	-2756.63546
PM7_Electronic_Energy_ev	-14309.82449
PM7_Dipole_Debye	3.32871
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.226
PM7_LUMO_Energy_ev	-2.497
PM7_COSMO_Area_square_ang	240.58
PM7_COSMO_Volue_cubic_ang	268.15
PM7_Electron_Affinity_ev	2.497
PM7_Ionization_Energy_ev	10.226
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-6.3615
PM7_Electronigativity_ev	6.3615
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	5.235953195756243
OPENEYE_Name	4,5,6,7-tetrabromoisobenzofuran-1,3-dione
SMILES	c12c(c(c(c(c1Br)Br)Br)Br)C(=O)OC2=O
Canonical_SMILES	O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br
InChI	1/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
InChI_3D	1S/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,12,13,14,15,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:15nCCCCCCCCOOOBrBrBrBr/rB:d1;s1;s2;d3;d4s5;s1;s2;d7;d8;s7s8;s3;s4;s5;s6;/rC:1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;3.0029,1.262,0;3.0028,-2.2695,0;3.2858,-.5036,0;.868,1.5079,0;.8674,-2.5037,0;-.8675,.4975,0;-.8653,-1.507,0;
Duplicates	ChEBI189155
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189155.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189155.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189155.sdf