CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07130 (6502)

Formula C₁₃H₉BrO₅S

MW 357.18

InChIKey MVDWLRCTJUXCCB-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.3392

PSA 112.07

MR 77.4851

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.70031

PM7_Total_Energy_ev -3593.26104

PM7_Electronic_Energy_ev -22279.23682

PM7_Dipole_Debye 4.06706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev -1.669

PM7_COSMO_Area_square_ang 298.99

PM7_COSMO_Volue_cubic_ang 331.72

PM7_Electron_Affinity_ev 1.669

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -5.566

PM7_Electronigativity_ev 5.566

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 3.9748981267641774

OPENEYE_Name 4-bromo-3-(carboxymethoxy)-5-phenyl-thiophene-2-carboxylic acid

SMILES c1ccc(cc1)c2c(c(c(s2)C(=O)O)OCC(=O)O)Br

Canonical_SMILES OC(=O)COc1c(sc(c1Br)c1ccccc1)C(=O)O

InChI 1/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,13,6,12,8,7,9,10,11,20,15,17,14,16,18,19/E:(2,3)(4,5)(15,16)(17,18)/F:1,2,3,4,5,13,6,12,8,7,9,10,11,20,17,15,16,14,18,19/E:(2,3)(4,5)/rA:29nCCCCCCCCCCCCCOOOOOSBrHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6d8;d7;s10;;s12;d11;d12;s11;s12;s7s13;s9s10;s8;s1;s2;s3;s4;s5;s13;s13;s16;s17;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;2.2648,1.2595,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-1.2577,1.2604,0;.2222,-2.6364,0;-.1833,-1.7223,0;-1.466,2.2385,0;-.3666,-3.4446,0;-2.0006,.591,0;1.2166,-2.7422,0;-.5888,-.8082,0;.5008,1.5426,0;1.5883,-.8097,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.6403,-1.9251,0;.2737,-1.5196,0;-2.4761,.7453,0;1.4194,-3.1993,0;

Duplicates DB07130

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07130.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07130.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07130.sdf

Formula	C₁₃H₉BrO₅S
MW	357.18
InChIKey	MVDWLRCTJUXCCB-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.3392
PSA	112.07
MR	77.4851
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.70031
PM7_Total_Energy_ev	-3593.26104
PM7_Electronic_Energy_ev	-22279.23682
PM7_Dipole_Debye	4.06706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	-1.669
PM7_COSMO_Area_square_ang	298.99
PM7_COSMO_Volue_cubic_ang	331.72
PM7_Electron_Affinity_ev	1.669
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-5.566
PM7_Electronigativity_ev	5.566
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	3.9748981267641774
OPENEYE_Name	4-bromo-3-(carboxymethoxy)-5-phenyl-thiophene-2-carboxylic acid
SMILES	c1ccc(cc1)c2c(c(c(s2)C(=O)O)OCC(=O)O)Br
Canonical_SMILES	OC(=O)COc1c(sc(c1Br)c1ccccc1)C(=O)O
InChI	1/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,13,6,12,8,7,9,10,11,20,15,17,14,16,18,19/E:(2,3)(4,5)(15,16)(17,18)/F:1,2,3,4,5,13,6,12,8,7,9,10,11,20,17,15,16,14,18,19/E:(2,3)(4,5)/rA:29nCCCCCCCCCCCCCOOOOOSBrHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6d8;d7;s10;;s12;d11;d12;s11;s12;s7s13;s9s10;s8;s1;s2;s3;s4;s5;s13;s13;s16;s17;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;2.2648,1.2595,0;;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-1.2577,1.2604,0;.2222,-2.6364,0;-.1833,-1.7223,0;-1.466,2.2385,0;-.3666,-3.4446,0;-2.0006,.591,0;1.2166,-2.7422,0;-.5888,-.8082,0;.5008,1.5426,0;1.5883,-.8097,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.6403,-1.9251,0;.2737,-1.5196,0;-2.4761,.7453,0;1.4194,-3.1993,0;
Duplicates	DB07130
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07130.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07130.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07130.sdf