CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186114 (2527945)

Formula C₁₄H₁₂BrNO₄

MW 338.16

InChIKey BCMJAOOICIFLST-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 3.2436

PSA 89.79

MR 78.94

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.79247

PM7_Total_Energy_ev -3471.41155

PM7_Electronic_Energy_ev -21550.77131

PM7_Dipole_Debye 7.62663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 306.22

PM7_COSMO_Volue_cubic_ang 326.5

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 2.9468489966979936

OPENEYE_Name 4-[(5-bromo-2-hydroxy-phenyl)methylamino]-2-hydroxy-benzoic acid

SMILES c1cc(cc(c1C(=O)O)O)NCc2cc(ccc2O)Br

Canonical_SMILES Brc1ccc(c(c1)CNc1ccc(c(c1)O)C(=O)O)O

InChI 1/C14H12BrNO4/c15-9-1-4-12(17)8(5-9)7-16-10-2-3-11(14(19)20)13(18)6-10/h1-6,16-18H,7H2,(H,19,20)/f/h19H

InChI_3D 1S/C14H12BrNO4/c15-9-1-4-12(17)8(5-9)7-16-10-2-3-11(14(19)20)13(18)6-10/h1-6,16-18H,7H2,(H,19,20)

AuxInfo 1/1/N:4,2,1,3,5,6,14,8,12,9,7,10,11,13,20,15,17,18,16,19/E:(19,20)/F:4,2,1,3,5,6,14,8,12,9,7,10,11,13,20,15,17,18,19,16/rA:32nCCCCCCCCCCCCCCNOOOOBrHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5;s2d6;s3d8;s6d7;s4d5;s7;s8;s9s14;d13;s10;s11;s13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s17;s18;s19;/rC:-.8675,.4975,0;;4.3338,2.4963,0;5.2043,1.9937,0;4.3368,.4911,0;.8675,1.5027,0;-.8675,1.5027,0;3.4663,.9937,0;.8675,.4975,0;3.4692,1.9938,0;0,2.0104,0;5.2103,.9886,0;-1.735,2.0001,0;2.5995,.495,0;1.7328,-.0038,0;-1.7379,3.0001,0;2.6032,2.4938,0;0,3.0104,0;-2.5995,1.4976,0;6.0763,.4886,0;-1.3001,.2469,0;0,-.5,0;4.3331,2.9963,0;5.6366,2.245,0;4.3354,-.0089,0;1.3012,1.7514,0;2.8489,.0616,0;2.3502,.9284,0;1.7321,-.5038,0;2.1702,2.2438,0;-.433,3.2604,0;-3.0333,1.7463,0;

Duplicates CHEMBL5186114

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186114.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186114.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186114.sdf

Formula	C₁₄H₁₂BrNO₄
MW	338.16
InChIKey	BCMJAOOICIFLST-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	3.2436
PSA	89.79
MR	78.94
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.79247
PM7_Total_Energy_ev	-3471.41155
PM7_Electronic_Energy_ev	-21550.77131
PM7_Dipole_Debye	7.62663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	306.22
PM7_COSMO_Volue_cubic_ang	326.5
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	2.9468489966979936
OPENEYE_Name	4-[(5-bromo-2-hydroxy-phenyl)methylamino]-2-hydroxy-benzoic acid
SMILES	c1cc(cc(c1C(=O)O)O)NCc2cc(ccc2O)Br
Canonical_SMILES	Brc1ccc(c(c1)CNc1ccc(c(c1)O)C(=O)O)O
InChI	1/C14H12BrNO4/c15-9-1-4-12(17)8(5-9)7-16-10-2-3-11(14(19)20)13(18)6-10/h1-6,16-18H,7H2,(H,19,20)/f/h19H
InChI_3D	1S/C14H12BrNO4/c15-9-1-4-12(17)8(5-9)7-16-10-2-3-11(14(19)20)13(18)6-10/h1-6,16-18H,7H2,(H,19,20)
AuxInfo	1/1/N:4,2,1,3,5,6,14,8,12,9,7,10,11,13,20,15,17,18,16,19/E:(19,20)/F:4,2,1,3,5,6,14,8,12,9,7,10,11,13,20,15,17,18,19,16/rA:32nCCCCCCCCCCCCCCNOOOOBrHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5;s2d6;s3d8;s6d7;s4d5;s7;s8;s9s14;d13;s10;s11;s13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s17;s18;s19;/rC:-.8675,.4975,0;;4.3338,2.4963,0;5.2043,1.9937,0;4.3368,.4911,0;.8675,1.5027,0;-.8675,1.5027,0;3.4663,.9937,0;.8675,.4975,0;3.4692,1.9938,0;0,2.0104,0;5.2103,.9886,0;-1.735,2.0001,0;2.5995,.495,0;1.7328,-.0038,0;-1.7379,3.0001,0;2.6032,2.4938,0;0,3.0104,0;-2.5995,1.4976,0;6.0763,.4886,0;-1.3001,.2469,0;0,-.5,0;4.3331,2.9963,0;5.6366,2.245,0;4.3354,-.0089,0;1.3012,1.7514,0;2.8489,.0616,0;2.3502,.9284,0;1.7321,-.5038,0;2.1702,2.2438,0;-.433,3.2604,0;-3.0333,1.7463,0;
Duplicates	CHEMBL5186114
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186114.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186114.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186114.sdf