CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11941 (9660)

Formula C₁₁H₆BrCl₂NO₃S₂

MW 415.1

InChIKey WWONFUQGBVOKOF-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 5.4078

PSA 99.86

MR 82.8432

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.48327

PM7_Total_Energy_ev -3613.24909

PM7_Electronic_Energy_ev -22616.47542

PM7_Dipole_Debye 3.53261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev -1.5

PM7_COSMO_Area_square_ang 313.6

PM7_COSMO_Volue_cubic_ang 362.42

PM7_Electron_Affinity_ev 1.5

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -5.5625

PM7_Electronigativity_ev 5.5625

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 3.808173076923077

OPENEYE_Name ~{N}-[(5-bromo-2-thienyl)sulfonyl]-2,4-dichloro-benzamide

SMILES c1cc(cc(c1C(=O)NS(=O)(=O)c2ccc(s2)Br)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)C(=O)NS(=O)(=O)c1ccc(s1)Br

InChI 1/C11H6BrCl2NO3S2/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14/h1-5H,(H,15,16)/f/h15H

InChI_3D 1S/C11H6BrCl2NO3S2/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14/h1-5H,(H,15,16)

AuxInfo 1/1/N:2,1,4,3,5,7,6,8,10,9,11,20,18,19,12,13,14,15,16,17/E:(17,18)/F:m/E:m/CRV:20.6/rA:26nCCCCCCCCCCCNOOOSSClClBrHHHHHH/rB:d1;;s3;;s1;s2d5;s5d6;d3;d4;s6;s11;d11;;;s9s10;s9s12d14d15;s7;s8;s10;s1;s2;s3;s4;s5;s12;/rC:-4.1094,2.192,0;-5.0606,2.5007,0;;1.0015,0,0;-5.6009,.8518,0;-3.9029,1.2082,0;-5.8074,1.8356,0;-4.6476,.5332,0;-.3065,.9518,0;1.3133,.9518,0;-2.9517,.8996,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-1.5663,.3092,0;-.9491,2.2116,0;.5008,1.5426,0;-1.2577,1.2604,0;-6.7572,2.1484,0;-4.4422,-.4455,0;2.2648,1.2595,0;-3.7375,2.5262,0;-5.1633,2.99,0;-.2944,-.4041,0;1.2949,-.4049,0;-5.9743,.5193,0;-2.313,2.0581,0;

Duplicates DB11941

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11941.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11941.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11941.sdf

Formula	C₁₁H₆BrCl₂NO₃S₂
MW	415.1
InChIKey	WWONFUQGBVOKOF-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	5.4078
PSA	99.86
MR	82.8432
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.48327
PM7_Total_Energy_ev	-3613.24909
PM7_Electronic_Energy_ev	-22616.47542
PM7_Dipole_Debye	3.53261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	-1.5
PM7_COSMO_Area_square_ang	313.6
PM7_COSMO_Volue_cubic_ang	362.42
PM7_Electron_Affinity_ev	1.5
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-5.5625
PM7_Electronigativity_ev	5.5625
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	3.808173076923077
OPENEYE_Name	~{N}-[(5-bromo-2-thienyl)sulfonyl]-2,4-dichloro-benzamide
SMILES	c1cc(cc(c1C(=O)NS(=O)(=O)c2ccc(s2)Br)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)C(=O)NS(=O)(=O)c1ccc(s1)Br
InChI	1/C11H6BrCl2NO3S2/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14/h1-5H,(H,15,16)/f/h15H
InChI_3D	1S/C11H6BrCl2NO3S2/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14/h1-5H,(H,15,16)
AuxInfo	1/1/N:2,1,4,3,5,7,6,8,10,9,11,20,18,19,12,13,14,15,16,17/E:(17,18)/F:m/E:m/CRV:20.6/rA:26nCCCCCCCCCCCNOOOSSClClBrHHHHHH/rB:d1;;s3;;s1;s2d5;s5d6;d3;d4;s6;s11;d11;;;s9s10;s9s12d14d15;s7;s8;s10;s1;s2;s3;s4;s5;s12;/rC:-4.1094,2.192,0;-5.0606,2.5007,0;;1.0015,0,0;-5.6009,.8518,0;-3.9029,1.2082,0;-5.8074,1.8356,0;-4.6476,.5332,0;-.3065,.9518,0;1.3133,.9518,0;-2.9517,.8996,0;-2.2089,1.5691,0;-2.7434,-.0784,0;-1.5663,.3092,0;-.9491,2.2116,0;.5008,1.5426,0;-1.2577,1.2604,0;-6.7572,2.1484,0;-4.4422,-.4455,0;2.2648,1.2595,0;-3.7375,2.5262,0;-5.1633,2.99,0;-.2944,-.4041,0;1.2949,-.4049,0;-5.9743,.5193,0;-2.313,2.0581,0;
Duplicates	DB11941
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11941.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11941.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11941.sdf