CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04831 (5166)

Formula C₁₃H₈Cl₂O₄S

MW 331.17

InChIKey AGHANLSBXUWXTB-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.7493

PSA 91.84

MR 77.2843

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.78703

PM7_Total_Energy_ev -3595.43653

PM7_Electronic_Energy_ev -22053.1178

PM7_Dipole_Debye 6.07226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -1.37

PM7_COSMO_Area_square_ang 301.69

PM7_COSMO_Volue_cubic_ang 338.36

PM7_Electron_Affinity_ev 1.37

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -5.4185

PM7_Electronigativity_ev 5.4185

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 3.6260519019389896

OPENEYE_Name 2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid

SMILES c1cc(sc1)C(=O)c2ccc(c(c2Cl)Cl)OCC(=O)O

Canonical_SMILES OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1

InChI 1/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)/f/h16H

InChI_3D 1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)

AuxInfo 1/1/N:1,4,2,3,5,13,6,7,10,12,8,9,11,19,20,15,16,14,17,18/E:(16,17)/F:1,4,2,3,5,13,6,7,10,12,8,9,11,19,20,16,15,14,17,18/rA:28nCCCCCCCCCCCCCOOOOSClClHHHHHHHH/rB:;d2;s1;d1;s2;s3;d6;d7s8;d4;s6s10;;s12;d11;d12;s12;s7s13;s5s10;s8;s9;s1;s2;s3;s4;s5;s13;s13;s16;/rC:;2.7991,-.3889,0;3.5384,-1.0623,0;1.0015,0,0;-.3065,.9518,0;3.007,.5893,0;4.4953,-.7544,0;3.9639,.8972,0;4.7129,.2269,0;1.3133,.9518,0;2.2648,1.2595,0;4.8074,-3.3817,0;5.021,-2.4048,0;2.4741,2.2373,0;5.5466,-4.0551,0;3.8546,-3.6852,0;5.2346,-1.4278,0;.5008,1.5426,0;4.1717,1.8754,0;5.6648,.5332,0;-.2944,-.4041,0;2.3232,-.542,0;3.4324,-1.5509,0;1.2949,-.4049,0;-.7821,1.1061,0;5.5094,-2.5115,0;4.5325,-2.298,0;3.7478,-4.1736,0;

Duplicates DB04831

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04831.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04831.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04831.sdf

Formula	C₁₃H₈Cl₂O₄S
MW	331.17
InChIKey	AGHANLSBXUWXTB-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.7493
PSA	91.84
MR	77.2843
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.78703
PM7_Total_Energy_ev	-3595.43653
PM7_Electronic_Energy_ev	-22053.1178
PM7_Dipole_Debye	6.07226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-1.37
PM7_COSMO_Area_square_ang	301.69
PM7_COSMO_Volue_cubic_ang	338.36
PM7_Electron_Affinity_ev	1.37
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-5.4185
PM7_Electronigativity_ev	5.4185
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	3.6260519019389896
OPENEYE_Name	2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid
SMILES	c1cc(sc1)C(=O)c2ccc(c(c2Cl)Cl)OCC(=O)O
Canonical_SMILES	OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1
InChI	1/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)/f/h16H
InChI_3D	1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
AuxInfo	1/1/N:1,4,2,3,5,13,6,7,10,12,8,9,11,19,20,15,16,14,17,18/E:(16,17)/F:1,4,2,3,5,13,6,7,10,12,8,9,11,19,20,16,15,14,17,18/rA:28nCCCCCCCCCCCCCOOOOSClClHHHHHHHH/rB:;d2;s1;d1;s2;s3;d6;d7s8;d4;s6s10;;s12;d11;d12;s12;s7s13;s5s10;s8;s9;s1;s2;s3;s4;s5;s13;s13;s16;/rC:;2.7991,-.3889,0;3.5384,-1.0623,0;1.0015,0,0;-.3065,.9518,0;3.007,.5893,0;4.4953,-.7544,0;3.9639,.8972,0;4.7129,.2269,0;1.3133,.9518,0;2.2648,1.2595,0;4.8074,-3.3817,0;5.021,-2.4048,0;2.4741,2.2373,0;5.5466,-4.0551,0;3.8546,-3.6852,0;5.2346,-1.4278,0;.5008,1.5426,0;4.1717,1.8754,0;5.6648,.5332,0;-.2944,-.4041,0;2.3232,-.542,0;3.4324,-1.5509,0;1.2949,-.4049,0;-.7821,1.1061,0;5.5094,-2.5115,0;4.5325,-2.298,0;3.7478,-4.1736,0;
Duplicates	DB04831
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04831.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04831.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04831.sdf