CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13696 (11479)

Formula C₁₃H₉BrClNO₂

MW 326.58

InChIKey QBSGXIBYUQJHMJ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 4.1334

PSA 49.33

MR 75.3892

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.97375

PM7_Total_Energy_ev -2984.3448

PM7_Electronic_Energy_ev -17906.44872

PM7_Dipole_Debye 2.85513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 285.4

PM7_COSMO_Volue_cubic_ang 303.45

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -5.279

PM7_Electronigativity_ev 5.279

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 3.4464309918377443

OPENEYE_Name 5-bromo-~{N}-(4-chlorophenyl)-2-hydroxy-benzamide

SMILES c1cc(ccc1NC(=O)c2cc(ccc2O)Br)Cl

Canonical_SMILES Clc1ccc(cc1)NC(=O)c1cc(Br)ccc1O

InChI 1/C13H9BrClNO2/c14-8-1-6-12(17)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7,17H,(H,16,18)/f/h16H

InChI_3D 1S/C13H9BrClNO2/c14-8-1-6-12(17)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7,17H,(H,16,18)

AuxInfo 1/1/N:6,4,5,1,2,3,7,12,11,9,8,10,13,18,17,14,16,15/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCCNOOClBrHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;s8;s9s13;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7357,-4.0013,0;-.8675,1.5027,0;.8675,1.5027,0;.8659,-4.5052,0;-.0038,-3.0039,0;.866,-2.5,0;;1.7314,-3.0013,0;0,2.0104,0;-.0082,-4.009,0;.866,-1.5,0;0,-1,0;1.7321,-1,0;2.5967,-2.5,0;0,3.0104,0;-.8735,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;2.1694,-4.25,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8681,-5.0052,0;-.4364,-2.7532,0;-.433,-1.25,0;2.5959,-2,0;

Duplicates DB13696

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13696.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13696.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13696.sdf

Formula	C₁₃H₉BrClNO₂
MW	326.58
InChIKey	QBSGXIBYUQJHMJ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	4.1334
PSA	49.33
MR	75.3892
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.97375
PM7_Total_Energy_ev	-2984.3448
PM7_Electronic_Energy_ev	-17906.44872
PM7_Dipole_Debye	2.85513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	285.4
PM7_COSMO_Volue_cubic_ang	303.45
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-5.279
PM7_Electronigativity_ev	5.279
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	3.4464309918377443
OPENEYE_Name	5-bromo-~{N}-(4-chlorophenyl)-2-hydroxy-benzamide
SMILES	c1cc(ccc1NC(=O)c2cc(ccc2O)Br)Cl
Canonical_SMILES	Clc1ccc(cc1)NC(=O)c1cc(Br)ccc1O
InChI	1/C13H9BrClNO2/c14-8-1-6-12(17)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7,17H,(H,16,18)/f/h16H
InChI_3D	1S/C13H9BrClNO2/c14-8-1-6-12(17)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7,17H,(H,16,18)
AuxInfo	1/1/N:6,4,5,1,2,3,7,12,11,9,8,10,13,18,17,14,16,15/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCCCCNOOClBrHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;s8;s9s13;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7357,-4.0013,0;-.8675,1.5027,0;.8675,1.5027,0;.8659,-4.5052,0;-.0038,-3.0039,0;.866,-2.5,0;;1.7314,-3.0013,0;0,2.0104,0;-.0082,-4.009,0;.866,-1.5,0;0,-1,0;1.7321,-1,0;2.5967,-2.5,0;0,3.0104,0;-.8735,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;2.1694,-4.25,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8681,-5.0052,0;-.4364,-2.7532,0;-.433,-1.25,0;2.5959,-2,0;
Duplicates	DB13696
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13696.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13696.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13696.sdf