CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17131 (6160)

Formula C₉H₆I₂O₄

MW 431.95

InChIKey TZPLBTUUWSVGCY-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 1.7976

PSA 74.6

MR 70.4508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.54978

PM7_Total_Energy_ev -2813.6439

PM7_Electronic_Energy_ev -14487.04958

PM7_Dipole_Debye 2.56246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 263.12

PM7_COSMO_Volue_cubic_ang 283.1

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 7.839

PM7_Global_Hardness_ev 3.9195

PM7_Global_Softness_ev 0.25513458349279244

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -0.979875

PM7_Electrophilicity_ev 3.0760314134455924

OPENEYE_Name 3-(4-hydroxy-3,5-diiodo-phenyl)-2-oxo-propanoic acid

SMILES c1c(cc(c(c1I)O)I)CC(=O)C(=O)O

Canonical_SMILES OC(=O)C(=O)Cc1cc(I)c(c(c1)I)O

InChI 1/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)

AuxInfo 1/1/N:1,2,9,3,5,6,7,4,8,14,15,10,12,11,13/E:(1,2)(5,6)(10,11)(14,15)/F:1,2,9,3,5,6,7,4,8,14,15,10,12,13,11/E:(1,2)(5,6)(10,11)/rA:21nCCCCCCCCCOOOOIIHHHHHH/rB:;d1s2;;s1d4;d2s4;;s7;s3s7;d7;d8;s4;s8;s5;s6;s1;s2;s9;s9;s12;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-3.4648,-.0063,0;-1.7328,-.0038,0;-2.5966,-1.505,0;-3.4663,.9937,0;1.735,2.0001,0;-4.3301,-.5075,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.7365,2.5001,0;-4.7635,-.2582,0;

Duplicates ChEBI17131

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17131.sdf

Formula	C₉H₆I₂O₄
MW	431.95
InChIKey	TZPLBTUUWSVGCY-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	1.7976
PSA	74.6
MR	70.4508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.54978
PM7_Total_Energy_ev	-2813.6439
PM7_Electronic_Energy_ev	-14487.04958
PM7_Dipole_Debye	2.56246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	263.12
PM7_COSMO_Volue_cubic_ang	283.1
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	7.839
PM7_Global_Hardness_ev	3.9195
PM7_Global_Softness_ev	0.25513458349279244
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-0.979875
PM7_Electrophilicity_ev	3.0760314134455924
OPENEYE_Name	3-(4-hydroxy-3,5-diiodo-phenyl)-2-oxo-propanoic acid
SMILES	c1c(cc(c(c1I)O)I)CC(=O)C(=O)O
Canonical_SMILES	OC(=O)C(=O)Cc1cc(I)c(c(c1)I)O
InChI	1/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)
AuxInfo	1/1/N:1,2,9,3,5,6,7,4,8,14,15,10,12,11,13/E:(1,2)(5,6)(10,11)(14,15)/F:1,2,9,3,5,6,7,4,8,14,15,10,12,13,11/E:(1,2)(5,6)(10,11)/rA:21nCCCCCCCCCOOOOIIHHHHHH/rB:;d1s2;;s1d4;d2s4;;s7;s3s7;d7;d8;s4;s8;s5;s6;s1;s2;s9;s9;s12;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-3.4648,-.0063,0;-1.7328,-.0038,0;-2.5966,-1.505,0;-3.4663,.9937,0;1.735,2.0001,0;-4.3301,-.5075,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.7365,2.5001,0;-4.7635,-.2582,0;
Duplicates	ChEBI17131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17131.sdf