CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1395 (329)

Formula C₇H₄Br₂O₃

MW 295.91

InChIKey PHWAJJWKNLWZGJ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.6154

PSA 57.53

MR 50.8243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.49098

PM7_Total_Energy_ev -2244.44631

PM7_Electronic_Energy_ev -10488.07872

PM7_Dipole_Debye 0.2055

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.827

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 205.65

PM7_COSMO_Volue_cubic_ang 211.44

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 9.827

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -5.532

PM7_Electronigativity_ev 5.532

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 3.562633760186263

OPENEYE_Name 3,5-dibromo-4-hydroxy-benzoic acid

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)/f/h11H

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:1,2,3,5,6,4,7,11,12,9,8,10/E:(1,2)(4,5)(8,9)(11,12)/F:1,2,3,5,6,4,7,11,12,9,10,8/E:(1,2)(4,5)(8,9)/rA:16nCCCCCCCOOOBrBrHHHH/rB:;d1s2;;s1d4;d2s4;s3;d7;s4;s7;s5;s6;s1;s2;s9;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.5995,.495,0;1.735,2.0001,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;-2.164,-1.2544,0;

Duplicates ChEBI1395

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1395.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1395.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1395.sdf

Formula	C₇H₄Br₂O₃
MW	295.91
InChIKey	PHWAJJWKNLWZGJ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.6154
PSA	57.53
MR	50.8243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.49098
PM7_Total_Energy_ev	-2244.44631
PM7_Electronic_Energy_ev	-10488.07872
PM7_Dipole_Debye	0.2055
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.827
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	205.65
PM7_COSMO_Volue_cubic_ang	211.44
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	9.827
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-5.532
PM7_Electronigativity_ev	5.532
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	3.562633760186263
OPENEYE_Name	3,5-dibromo-4-hydroxy-benzoic acid
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)/f/h11H
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:1,2,3,5,6,4,7,11,12,9,8,10/E:(1,2)(4,5)(8,9)(11,12)/F:1,2,3,5,6,4,7,11,12,9,10,8/E:(1,2)(4,5)(8,9)/rA:16nCCCCCCCOOOBrBrHHHH/rB:;d1s2;;s1d4;d2s4;s3;d7;s4;s7;s5;s6;s1;s2;s9;s10;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.5995,.495,0;1.735,2.0001,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;-2.164,-1.2544,0;
Duplicates	ChEBI1395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1395.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1395.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1395.sdf