CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28128 (8044)

Formula C₉H₆Br₂O₄

MW 337.95

InChIKey NJXFZTOQSMPMRY-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 2.1134

PSA 74.6

MR 60.4168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.92595

PM7_Total_Energy_ev -2812.00098

PM7_Electronic_Energy_ev -14607.05769

PM7_Dipole_Debye 2.38489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.544

PM7_LUMO_Energy_ev -1.029

PM7_COSMO_Area_square_ang 248.98

PM7_COSMO_Volue_cubic_ang 262.56

PM7_Electron_Affinity_ev 1.029

PM7_Ionization_Energy_ev 9.544

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -5.2865

PM7_Electronigativity_ev 5.2865

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 3.282100088079859

OPENEYE_Name 3-(3,5-dibromo-4-hydroxy-phenyl)-2-oxo-propanoic acid

SMILES c1c(cc(c(c1Br)O)Br)CC(=O)C(=O)O

Canonical_SMILES OC(=O)C(=O)Cc1cc(Br)c(c(c1)Br)O

InChI 1/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)

AuxInfo 1/1/N:1,2,9,3,5,6,7,4,8,14,15,10,12,11,13/E:(1,2)(5,6)(10,11)(14,15)/F:1,2,9,3,5,6,7,4,8,14,15,10,12,13,11/E:(1,2)(5,6)(10,11)/rA:21nCCCCCCCCCOOOOBrBrHHHHHH/rB:;d1s2;;s1d4;d2s4;;s7;s3s7;d7;d8;s4;s8;s5;s6;s1;s2;s9;s9;s12;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-3.4648,-.0063,0;-1.7328,-.0038,0;-2.5966,-1.505,0;-3.4663,.9937,0;1.735,2.0001,0;-4.3301,-.5075,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.7365,2.5001,0;-4.7635,-.2582,0;

Duplicates ChEBI28128

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28128.sdf

Formula	C₉H₆Br₂O₄
MW	337.95
InChIKey	NJXFZTOQSMPMRY-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	2.1134
PSA	74.6
MR	60.4168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.92595
PM7_Total_Energy_ev	-2812.00098
PM7_Electronic_Energy_ev	-14607.05769
PM7_Dipole_Debye	2.38489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.544
PM7_LUMO_Energy_ev	-1.029
PM7_COSMO_Area_square_ang	248.98
PM7_COSMO_Volue_cubic_ang	262.56
PM7_Electron_Affinity_ev	1.029
PM7_Ionization_Energy_ev	9.544
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-5.2865
PM7_Electronigativity_ev	5.2865
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	3.282100088079859
OPENEYE_Name	3-(3,5-dibromo-4-hydroxy-phenyl)-2-oxo-propanoic acid
SMILES	c1c(cc(c(c1Br)O)Br)CC(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=O)Cc1cc(Br)c(c(c1)Br)O
InChI	1/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)
AuxInfo	1/1/N:1,2,9,3,5,6,7,4,8,14,15,10,12,11,13/E:(1,2)(5,6)(10,11)(14,15)/F:1,2,9,3,5,6,7,4,8,14,15,10,12,13,11/E:(1,2)(5,6)(10,11)/rA:21nCCCCCCCCCOOOOBrBrHHHHHH/rB:;d1s2;;s1d4;d2s4;;s7;s3s7;d7;d8;s4;s8;s5;s6;s1;s2;s9;s9;s12;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-3.4648,-.0063,0;-1.7328,-.0038,0;-2.5966,-1.505,0;-3.4663,.9937,0;1.735,2.0001,0;-4.3301,-.5075,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.7365,2.5001,0;-4.7635,-.2582,0;
Duplicates	ChEBI28128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28128.sdf