CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07309 (6725)

Formula C₁₃H₉BrClNO₄S

MW 390.64

InChIKey JDVLYAYDIMUAAC-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.7553

PSA 91.85

MR 83.225

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.4439

PM7_Total_Energy_ev -3751.5753

PM7_Electronic_Energy_ev -25459.30419

PM7_Dipole_Debye 3.97951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.676

PM7_LUMO_Energy_ev -1.471

PM7_COSMO_Area_square_ang 297.06

PM7_COSMO_Volue_cubic_ang 357.39

PM7_Electron_Affinity_ev 1.471

PM7_Ionization_Energy_ev 9.676

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -5.5735

PM7_Electronigativity_ev 5.5735

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 3.7859722425350397

OPENEYE_Name 5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoic acid

SMILES c1cc(cc(c1NS(=O)(=O)c2ccc(cc2)Cl)C(=O)O)Br

Canonical_SMILES Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C(=O)O)Br

InChI 1/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)/f/h17H

InChI_3D 1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)

AuxInfo 1/1/N:6,4,5,2,3,1,7,12,11,10,8,9,13,21,20,14,15,18,16,17,19/E:(2,3)(4,5)(17,18)(19,20)/F:6,4,5,2,3,1,7,12,11,10,8,9,13,21,20,14,18,15,16,17,19/E:(2,3)(4,5)(19,20)/CRV:21.6/rA:30nCCCCCCCCCCCCCNOOOOSClBrHHHHHHHHH/rB:;;d2;s3;d1;;s7;s1d8;s2d3;s4d5;s6d7;s8;s9;d13;;;s13;s10s14d16d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s18;/rC:-.8675,.4975,0;-2.5966,-2.2475,0;-1.7291,-3.75,0;-3.4672,-2.7501,0;-2.5997,-4.2526,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;-1.7321,-2.75,0;-3.4731,-3.7552,0;0,2.0104,0;1.7328,-.0038,0;0,-1.75,0;1.7313,-1.0038,0;-.366,-3.116,0;-1.366,-1.384,0;2.5995,.495,0;-.866,-2.25,0;-4.3391,-4.2552,0;0,3.0104,0;-1.3001,.2469,0;-2.5959,-1.7475,0;-1.2958,-3.9994,0;-3.8995,-2.4988,0;-2.5982,-4.7526,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-2,0;3.0322,.2444,0;

Duplicates DB07309

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07309.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07309.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07309.sdf

Formula	C₁₃H₉BrClNO₄S
MW	390.64
InChIKey	JDVLYAYDIMUAAC-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.7553
PSA	91.85
MR	83.225
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.4439
PM7_Total_Energy_ev	-3751.5753
PM7_Electronic_Energy_ev	-25459.30419
PM7_Dipole_Debye	3.97951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.676
PM7_LUMO_Energy_ev	-1.471
PM7_COSMO_Area_square_ang	297.06
PM7_COSMO_Volue_cubic_ang	357.39
PM7_Electron_Affinity_ev	1.471
PM7_Ionization_Energy_ev	9.676
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-5.5735
PM7_Electronigativity_ev	5.5735
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	3.7859722425350397
OPENEYE_Name	5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoic acid
SMILES	c1cc(cc(c1NS(=O)(=O)c2ccc(cc2)Cl)C(=O)O)Br
Canonical_SMILES	Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C(=O)O)Br
InChI	1/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)/f/h17H
InChI_3D	1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)
AuxInfo	1/1/N:6,4,5,2,3,1,7,12,11,10,8,9,13,21,20,14,15,18,16,17,19/E:(2,3)(4,5)(17,18)(19,20)/F:6,4,5,2,3,1,7,12,11,10,8,9,13,21,20,14,18,15,16,17,19/E:(2,3)(4,5)(19,20)/CRV:21.6/rA:30nCCCCCCCCCCCCCNOOOOSClBrHHHHHHHHH/rB:;;d2;s3;d1;;s7;s1d8;s2d3;s4d5;s6d7;s8;s9;d13;;;s13;s10s14d16d17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s18;/rC:-.8675,.4975,0;-2.5966,-2.2475,0;-1.7291,-3.75,0;-3.4672,-2.7501,0;-2.5997,-4.2526,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;-1.7321,-2.75,0;-3.4731,-3.7552,0;0,2.0104,0;1.7328,-.0038,0;0,-1.75,0;1.7313,-1.0038,0;-.366,-3.116,0;-1.366,-1.384,0;2.5995,.495,0;-.866,-2.25,0;-4.3391,-4.2552,0;0,3.0104,0;-1.3001,.2469,0;-2.5959,-1.7475,0;-1.2958,-3.9994,0;-3.8995,-2.4988,0;-2.5982,-4.7526,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-2,0;3.0322,.2444,0;
Duplicates	DB07309
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07309.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07309.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07309.sdf