CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27544 (7667)

Formula C₇H₃Br₂O₃

MW 294.91

InChIKey PHWAJJWKNLWZGJ-MTKHIAGHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 2.6154

PSA 57.53

MR 50.8243

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.39394

PM7_Total_Energy_ev -2232.76668

PM7_Electronic_Energy_ev -10205.29778

PM7_Dipole_Debye 15.40593

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.346

PM7_LUMO_Energy_ev 2.503

PM7_COSMO_Area_square_ang 203.94

PM7_COSMO_Volue_cubic_ang 209.67

PM7_Electron_Affinity_ev -2.503

PM7_Ionization_Energy_ev 5.346

PM7_Energy_Gap_ev 7.849

PM7_Global_Hardness_ev 3.9245

PM7_Global_Softness_ev 0.25480952987641736

PM7_Chemical_Potential_ev -1.4215

PM7_Electronigativity_ev 1.4215

PM7_Back_Donation_Energy_ev -0.981125

PM7_Electrophilicity_ev 0.25744199898076187

OPENEYE_Name 3,5-dibromo-4-hydroxy-benzoate

SMILES c1c(cc(c(c1Br)O)Br)C(=O)[O-]

Canonical_SMILES OC(=O)c1cc(Br)c(c(c1)Br)O

InChI 1/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1/fC7H3Br2O3/q-1

InChI_3D 1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

AuxInfo 1/1/N:1,2,3,5,6,4,7,11,12,10,8,9/E:(1,2)(4,5)(8,9)(11,12)/F:m/E:m/rA:15nCCCCCCCO-OOBrBrHHH/rB:;d1s2;;s1d4;d2s4;s3;s7;d7;s4;s5;s6;s1;s2;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;

Duplicates ChEBI27544

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27544.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27544.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27544.sdf

Formula	C₇H₃Br₂O₃
MW	294.91
InChIKey	PHWAJJWKNLWZGJ-MTKHIAGHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	2.6154
PSA	57.53
MR	50.8243
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.39394
PM7_Total_Energy_ev	-2232.76668
PM7_Electronic_Energy_ev	-10205.29778
PM7_Dipole_Debye	15.40593
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.346
PM7_LUMO_Energy_ev	2.503
PM7_COSMO_Area_square_ang	203.94
PM7_COSMO_Volue_cubic_ang	209.67
PM7_Electron_Affinity_ev	-2.503
PM7_Ionization_Energy_ev	5.346
PM7_Energy_Gap_ev	7.849
PM7_Global_Hardness_ev	3.9245
PM7_Global_Softness_ev	0.25480952987641736
PM7_Chemical_Potential_ev	-1.4215
PM7_Electronigativity_ev	1.4215
PM7_Back_Donation_Energy_ev	-0.981125
PM7_Electrophilicity_ev	0.25744199898076187
OPENEYE_Name	3,5-dibromo-4-hydroxy-benzoate
SMILES	c1c(cc(c(c1Br)O)Br)C(=O)[O-]
Canonical_SMILES	OC(=O)c1cc(Br)c(c(c1)Br)O
InChI	1/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1/fC7H3Br2O3/q-1
InChI_3D	1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
AuxInfo	1/1/N:1,2,3,5,6,4,7,11,12,10,8,9/E:(1,2)(4,5)(8,9)(11,12)/F:m/E:m/rA:15nCCCCCCCO-OOBrBrHHH/rB:;d1s2;;s1d4;d2s4;s3;s7;d7;s4;s5;s6;s1;s2;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;
Duplicates	ChEBI27544
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27544.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27544.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27544.sdf