CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110470 (11316)

Formula C₁₀H₅I₂NO₃S

MW 473.02

InChIKey IUWAJFUOHMKIES-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 3.2541

PSA 91.7

MR 86.5867

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.45111

PM7_Total_Energy_ev -2990.83009

PM7_Electronic_Energy_ev -16508.13871

PM7_Dipole_Debye 1.69853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -1.527

PM7_COSMO_Area_square_ang 285.24

PM7_COSMO_Volue_cubic_ang 313.5

PM7_Electron_Affinity_ev 1.527

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 7.465

PM7_Global_Hardness_ev 3.7325

PM7_Global_Softness_ev 0.2679169457468185

PM7_Chemical_Potential_ev -5.2595

PM7_Electronigativity_ev 5.2595

PM7_Back_Donation_Energy_ev -0.933125

PM7_Electrophilicity_ev 3.7056048559946415

OPENEYE_Name (5~{Z})-5-[(4-hydroxy-3,5-diiodo-phenyl)methylene]thiazolidine-2,4-dione

SMILES c1c(cc(c(c1I)O)I)C=C2C(=O)NC(=O)S2

Canonical_SMILES O=C1NC(=O)S/C/1=Cc1cc(I)c(c(c1)I)O

InChI 1/C10H5I2NO3S/c11-5-1-4(2-6(12)8(5)14)3-7-9(15)13-10(16)17-7/h1-3,14H,(H,13,15,16)/f/h13H

InChI_3D 1S/C10H5I2NO3S/c11-5-1-4(2-6(12)8(5)14)3-7-9(15)13-10(16)17-7/h1-3,14H,(H,13,15,16)/b7-3-

AuxInfo 1/1/N:1,2,10,3,5,6,7,4,8,9,16,17,11,14,12,13,15/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:22nCCCCCCCCCCNOOOSIIHHHHH/rB:;d1s2;;s1d4;d2s4;;s7;;s3w7;s8s9;d8;d9;s4;s7s9;s5;s6;s1;s2;s10;s11;s14;/rC:-.724,2.9091,0;-2.4216,2.5503,0;-1.466,2.2386,0;-1.8837,4.1998,0;-.9281,3.8881,0;-2.6354,3.5324,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.0877,5.1787,0;.5007,1.5426,0;-.1832,4.5554,0;-3.5861,3.8424,0;-.2487,2.7541,0;-2.7926,2.215,0;-1.6291,.9258,0;1.2948,-.4048,0;-2.5626,5.3352,0;

Duplicates CHEMBL110470

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110470.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110470.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110470.sdf

Formula	C₁₀H₅I₂NO₃S
MW	473.02
InChIKey	IUWAJFUOHMKIES-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	3.2541
PSA	91.7
MR	86.5867
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.45111
PM7_Total_Energy_ev	-2990.83009
PM7_Electronic_Energy_ev	-16508.13871
PM7_Dipole_Debye	1.69853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-1.527
PM7_COSMO_Area_square_ang	285.24
PM7_COSMO_Volue_cubic_ang	313.5
PM7_Electron_Affinity_ev	1.527
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	7.465
PM7_Global_Hardness_ev	3.7325
PM7_Global_Softness_ev	0.2679169457468185
PM7_Chemical_Potential_ev	-5.2595
PM7_Electronigativity_ev	5.2595
PM7_Back_Donation_Energy_ev	-0.933125
PM7_Electrophilicity_ev	3.7056048559946415
OPENEYE_Name	(5~{Z})-5-[(4-hydroxy-3,5-diiodo-phenyl)methylene]thiazolidine-2,4-dione
SMILES	c1c(cc(c(c1I)O)I)C=C2C(=O)NC(=O)S2
Canonical_SMILES	O=C1NC(=O)S/C/1=Cc1cc(I)c(c(c1)I)O
InChI	1/C10H5I2NO3S/c11-5-1-4(2-6(12)8(5)14)3-7-9(15)13-10(16)17-7/h1-3,14H,(H,13,15,16)/f/h13H
InChI_3D	1S/C10H5I2NO3S/c11-5-1-4(2-6(12)8(5)14)3-7-9(15)13-10(16)17-7/h1-3,14H,(H,13,15,16)/b7-3-
AuxInfo	1/1/N:1,2,10,3,5,6,7,4,8,9,16,17,11,14,12,13,15/E:(1,2)(5,6)(11,12)/F:m/E:m/rA:22nCCCCCCCCCCNOOOSIIHHHHH/rB:;d1s2;;s1d4;d2s4;;s7;;s3w7;s8s9;d8;d9;s4;s7s9;s5;s6;s1;s2;s10;s11;s14;/rC:-.724,2.9091,0;-2.4216,2.5503,0;-1.466,2.2386,0;-1.8837,4.1998,0;-.9281,3.8881,0;-2.6354,3.5324,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.0877,5.1787,0;.5007,1.5426,0;-.1832,4.5554,0;-3.5861,3.8424,0;-.2487,2.7541,0;-2.7926,2.215,0;-1.6291,.9258,0;1.2948,-.4048,0;-2.5626,5.3352,0;
Duplicates	CHEMBL110470
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110470.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110470.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110470.sdf