CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34853 (11296)

Formula C₆H₁₂Br₂O₄

MW 307.97

InChIKey VFKZTMPDYBFSTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP -0.7802

PSA 80.92

MR 51.3432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.977

PM7_Total_Energy_ev -2525.46073

PM7_Electronic_Energy_ev -13535.77

PM7_Dipole_Debye 2.76879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.3

PM7_LUMO_Energy_ev 0.183

PM7_COSMO_Area_square_ang 224.62

PM7_COSMO_Volue_cubic_ang 245.17

PM7_Electron_Affinity_ev -0.183

PM7_Ionization_Energy_ev 10.3

PM7_Energy_Gap_ev 10.483

PM7_Global_Hardness_ev 5.2415

PM7_Global_Softness_ev 0.19078508060669655

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -1.310375

PM7_Electrophilicity_ev 2.4409446007822186

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S})-1,6-dibromohexane-2,3,4,5-tetrol

SMILES C(C(C(C(C(CBr)O)O)O)O)Br

Canonical_SMILES BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O

InChI 1/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2

InChI_3D 1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24cCCCCCCOOOOBrBrHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4;s5;s6;s1;s2;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;0,-5,0;0,-1,0;0,-4,0;0,-2,0;0,-3,0;1,-1,0;-1,-4,0;-1,-2,0;1,-3,0;0,1,0;0,-6,0;.5,0,0;-.5,0,0;-.5,-5,0;.5,-5,0;-.5,-1,0;.5,-4,0;.5,-2,0;-.5,-3,0;1.25,-.567,0;-1.25,-4.433,0;-1.25,-1.567,0;1.25,-3.433,0;

Duplicates ChEBI34853;ChEBI135311

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34853.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34853.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34853.sdf

Formula	C₆H₁₂Br₂O₄
MW	307.97
InChIKey	VFKZTMPDYBFSTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	-0.7802
PSA	80.92
MR	51.3432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.977
PM7_Total_Energy_ev	-2525.46073
PM7_Electronic_Energy_ev	-13535.77
PM7_Dipole_Debye	2.76879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.3
PM7_LUMO_Energy_ev	0.183
PM7_COSMO_Area_square_ang	224.62
PM7_COSMO_Volue_cubic_ang	245.17
PM7_Electron_Affinity_ev	-0.183
PM7_Ionization_Energy_ev	10.3
PM7_Energy_Gap_ev	10.483
PM7_Global_Hardness_ev	5.2415
PM7_Global_Softness_ev	0.19078508060669655
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-1.310375
PM7_Electrophilicity_ev	2.4409446007822186
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S})-1,6-dibromohexane-2,3,4,5-tetrol
SMILES	C(C(C(C(C(CBr)O)O)O)O)Br
Canonical_SMILES	BrC[C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O
InChI	1/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2
InChI_3D	1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24cCCCCCCOOOOBrBrHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4;s5;s6;s1;s2;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;0,-5,0;0,-1,0;0,-4,0;0,-2,0;0,-3,0;1,-1,0;-1,-4,0;-1,-2,0;1,-3,0;0,1,0;0,-6,0;.5,0,0;-.5,0,0;-.5,-5,0;.5,-5,0;-.5,-1,0;.5,-4,0;.5,-2,0;-.5,-3,0;1.25,-.567,0;-1.25,-4.433,0;-1.25,-1.567,0;1.25,-3.433,0;
Duplicates	ChEBI34853;ChEBI135311
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34853.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34853.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34853.sdf