CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186056 (2527879)

Formula C₁₅H₁₃Br₂NO₂

MW 399.08

InChIKey LHFFBAFAXYNXNO-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 4.9356

PSA 38.33

MR 87.3552

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.18931

PM7_Total_Energy_ev -3238.98089

PM7_Electronic_Energy_ev -21298.1499

PM7_Dipole_Debye 2.87258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 321.9

PM7_COSMO_Volue_cubic_ang 353.54

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 2.8320997583402097

OPENEYE_Name ~{N}-(2,6-dibromophenyl)-4-ethoxy-benzamide

SMILES c1cc(c(c(c1)Br)NC(=O)c2ccc(cc2)OCC)Br

Canonical_SMILES CCOc1ccc(cc1)C(=O)Nc1c(Br)cccc1Br

InChI 1/C15H13Br2NO2/c1-2-20-11-8-6-10(7-9-11)15(19)18-14-12(16)4-3-5-13(14)17/h3-9H,2H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H13Br2NO2/c1-2-20-11-8-6-10(7-9-11)15(19)18-14-12(16)4-3-5-13(14)17/h3-9H,2H2,1H3,(H,18,19)

AuxInfo 1/1/N:14,15,1,6,7,2,3,4,5,8,10,11,12,9,13,19,20,16,17,18/E:(4,5)(6,7)(8,9)(12,13)(16,17)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNOOBrBrHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;s8;;s14;s9s13;d13;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;2.6055,4.4976,0;3.4686,2.9925,0;3.4775,4.9976,0;4.3406,3.4925,0;;-.8675,1.5027,0;2.6054,3.4976,0;.8675,1.5027,0;4.3495,4.4976,0;.8675,.4975,0;0,2.0104,0;1.7379,3.0001,0;5.2229,6.9951,0;5.2199,5.9951,0;1.735,2.0001,0;.8734,3.5027,0;5.217,4.9951,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;2.1729,4.7483,0;3.4664,2.4925,0;3.4775,5.4976,0;4.7721,3.24,0;0,-.5,0;-1.3012,1.7514,0;4.7229,6.9965,0;5.7229,6.9936,0;5.2243,7.4951,0;5.7199,5.9936,0;4.7199,5.9966,0;2.1673,1.7489,0;

Duplicates CHEMBL5186056

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186056.sdf

Formula	C₁₅H₁₃Br₂NO₂
MW	399.08
InChIKey	LHFFBAFAXYNXNO-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	4.9356
PSA	38.33
MR	87.3552
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.18931
PM7_Total_Energy_ev	-3238.98089
PM7_Electronic_Energy_ev	-21298.1499
PM7_Dipole_Debye	2.87258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	321.9
PM7_COSMO_Volue_cubic_ang	353.54
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	2.8320997583402097
OPENEYE_Name	~{N}-(2,6-dibromophenyl)-4-ethoxy-benzamide
SMILES	c1cc(c(c(c1)Br)NC(=O)c2ccc(cc2)OCC)Br
Canonical_SMILES	CCOc1ccc(cc1)C(=O)Nc1c(Br)cccc1Br
InChI	1/C15H13Br2NO2/c1-2-20-11-8-6-10(7-9-11)15(19)18-14-12(16)4-3-5-13(14)17/h3-9H,2H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H13Br2NO2/c1-2-20-11-8-6-10(7-9-11)15(19)18-14-12(16)4-3-5-13(14)17/h3-9H,2H2,1H3,(H,18,19)
AuxInfo	1/1/N:14,15,1,6,7,2,3,4,5,8,10,11,12,9,13,19,20,16,17,18/E:(4,5)(6,7)(8,9)(12,13)(16,17)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNOOBrBrHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;;s4d5;s6d9;d7s9;s8;;s14;s9s13;d13;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;2.6055,4.4976,0;3.4686,2.9925,0;3.4775,4.9976,0;4.3406,3.4925,0;;-.8675,1.5027,0;2.6054,3.4976,0;.8675,1.5027,0;4.3495,4.4976,0;.8675,.4975,0;0,2.0104,0;1.7379,3.0001,0;5.2229,6.9951,0;5.2199,5.9951,0;1.735,2.0001,0;.8734,3.5027,0;5.217,4.9951,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;2.1729,4.7483,0;3.4664,2.4925,0;3.4775,5.4976,0;4.7721,3.24,0;0,-.5,0;-1.3012,1.7514,0;4.7229,6.9965,0;5.7229,6.9936,0;5.2243,7.4951,0;5.7199,5.9936,0;4.7199,5.9966,0;2.1673,1.7489,0;
Duplicates	CHEMBL5186056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186056.sdf