CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07197 (6590)

Formula C₁₃H₉BrO₆S

MW 373.17

InChIKey QZWUMLLRAVGBHC-CUNFQGHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 3.0448

PSA 132.3

MR 79.5081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.1728

PM7_Total_Energy_ev -3888.68938

PM7_Electronic_Energy_ev -24190.42393

PM7_Dipole_Debye 4.78001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -1.679

PM7_COSMO_Area_square_ang 308.57

PM7_COSMO_Volue_cubic_ang 341.8

PM7_Electron_Affinity_ev 1.679

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -5.582

PM7_Electronigativity_ev 5.582

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 3.991637714578529

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

SMILES c1cc(ccc1c2c(c(c(s2)C(=O)O)OCC(=O)O)Br)O

Canonical_SMILES OC(=O)COc1c(sc(c1Br)c1ccc(cc1)O)C(=O)O

InChI 1/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)

AuxInfo 1/1/N:1,2,3,4,13,5,6,12,8,7,9,10,11,21,16,15,18,14,17,19,20/E:(1,2)(3,4)(16,17)(18,19)/F:1,2,3,4,13,5,6,12,8,7,9,10,11,21,16,18,15,17,14,19,20/E:(1,2)(3,4)/rA:30nCCCCCCCCCCCCCOOOOOOSBrHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5d8;d7;s10;;s12;d11;d12;s6;s11;s12;s7s13;s9s10;s8;s1;s2;s3;s4;s13;s13;s16;s17;s18;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;2.2648,1.2595,0;4.1777,1.8781,0;;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;5.1291,2.1857,0;-2.0006,.591,0;1.2166,-2.7422,0;-.5888,-.8082,0;.5008,1.5426,0;1.5883,-.8097,0;2.0996,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-.6403,-1.9251,0;.2737,-1.5196,0;5.2338,2.6747,0;-2.4761,.7453,0;1.4194,-3.1993,0;

Duplicates DB07197

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07197.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07197.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07197.sdf

Formula	C₁₃H₉BrO₆S
MW	373.17
InChIKey	QZWUMLLRAVGBHC-CUNFQGHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	3.0448
PSA	132.3
MR	79.5081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.1728
PM7_Total_Energy_ev	-3888.68938
PM7_Electronic_Energy_ev	-24190.42393
PM7_Dipole_Debye	4.78001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-1.679
PM7_COSMO_Area_square_ang	308.57
PM7_COSMO_Volue_cubic_ang	341.8
PM7_Electron_Affinity_ev	1.679
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-5.582
PM7_Electronigativity_ev	5.582
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	3.991637714578529
OPENEYE_Name	4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid
SMILES	c1cc(ccc1c2c(c(c(s2)C(=O)O)OCC(=O)O)Br)O
Canonical_SMILES	OC(=O)COc1c(sc(c1Br)c1ccc(cc1)O)C(=O)O
InChI	1/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)
AuxInfo	1/1/N:1,2,3,4,13,5,6,12,8,7,9,10,11,21,16,15,18,14,17,19,20/E:(1,2)(3,4)(16,17)(18,19)/F:1,2,3,4,13,5,6,12,8,7,9,10,11,21,16,18,15,17,14,19,20/E:(1,2)(3,4)/rA:30nCCCCCCCCCCCCCOOOOOOSBrHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5d8;d7;s10;;s12;d11;d12;s6;s11;s12;s7s13;s9s10;s8;s1;s2;s3;s4;s13;s13;s16;s17;s18;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;2.2648,1.2595,0;4.1777,1.8781,0;;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;5.1291,2.1857,0;-2.0006,.591,0;1.2166,-2.7422,0;-.5888,-.8082,0;.5008,1.5426,0;1.5883,-.8097,0;2.0996,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-.6403,-1.9251,0;.2737,-1.5196,0;5.2338,2.6747,0;-2.4761,.7453,0;1.4194,-3.1993,0;
Duplicates	DB07197
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07197.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07197.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07197.sdf