CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16122_s0 (5406)

Formula C₉H₈I₂O₄

MW 433.97

InChIKey ZPJHINFPRQWKIH-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.5894

PSA 77.76

MR 71.4126

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.98421

PM7_Total_Energy_ev -2841.2075

PM7_Electronic_Energy_ev -15151.10969

PM7_Dipole_Debye 3.62442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 265.47

PM7_COSMO_Volue_cubic_ang 288.63

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 2.8641616314199396

OPENEYE_Name (2~{R})-2-hydroxy-3-(4-hydroxy-3,5-diiodo-phenyl)propanoic acid

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

Canonical_SMILES OC(=O)[C@@H](Cc1cc(I)c(c(c1)I)O)O

InChI 1/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/t7-/m1/s1

AuxInfo 1/1/N:1,2,8,3,5,6,9,4,7,14,15,13,11,10,12/E:(1,2)(5,6)(10,11)(14,15)/F:1,2,8,3,5,6,9,4,7,14,15,13,11,12,10/E:(1,2)(5,6)(10,11)/rA:23cCCCCCCCCCOOOOIIHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s7s8;d7;s4;s7;s9;s5;s6;s1;s2;s8;s8;s9;s11;s12;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4634,-1.0063,0;-1.7328,-.0038,0;-2.5981,-.505,0;-4.3301,-.5075,0;1.735,2.0001,0;-3.4619,-2.0063,0;-3.0994,.3603,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.3475,-.9377,0;1.7365,2.5001,0;-3.8946,-2.2569,0;-3.5994,.3596,0;

Duplicates ChEBI16122_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16122_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16122_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16122_s0.sdf

Formula	C₉H₈I₂O₄
MW	433.97
InChIKey	ZPJHINFPRQWKIH-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.5894
PSA	77.76
MR	71.4126
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.98421
PM7_Total_Energy_ev	-2841.2075
PM7_Electronic_Energy_ev	-15151.10969
PM7_Dipole_Debye	3.62442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	265.47
PM7_COSMO_Volue_cubic_ang	288.63
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	2.8641616314199396
OPENEYE_Name	(2~{R})-2-hydroxy-3-(4-hydroxy-3,5-diiodo-phenyl)propanoic acid
SMILES	c1c(cc(c(c1I)O)I)CC(C(=O)O)O
Canonical_SMILES	OC(=O)[C@@H](Cc1cc(I)c(c(c1)I)O)O
InChI	1/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/t7-/m1/s1
AuxInfo	1/1/N:1,2,8,3,5,6,9,4,7,14,15,13,11,10,12/E:(1,2)(5,6)(10,11)(14,15)/F:1,2,8,3,5,6,9,4,7,14,15,13,11,12,10/E:(1,2)(5,6)(10,11)/rA:23cCCCCCCCCCOOOOIIHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s7s8;d7;s4;s7;s9;s5;s6;s1;s2;s8;s8;s9;s11;s12;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4634,-1.0063,0;-1.7328,-.0038,0;-2.5981,-.505,0;-4.3301,-.5075,0;1.735,2.0001,0;-3.4619,-2.0063,0;-3.0994,.3603,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.3475,-.9377,0;1.7365,2.5001,0;-3.8946,-2.2569,0;-3.5994,.3596,0;
Duplicates	ChEBI16122_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16122_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16122_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16122_s0.sdf