CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04674 (4992)

Formula C₇H₄I₂O₃

MW 389.92

InChIKey DHZVWQPHNWDCFS-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 2.2996

PSA 57.53

MR 60.8583

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.75168

PM7_Total_Energy_ev -2246.02847

PM7_Electronic_Energy_ev -10482.5845

PM7_Dipole_Debye 1.25115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -1.309

PM7_COSMO_Area_square_ang 219.97

PM7_COSMO_Volue_cubic_ang 232.09

PM7_Electron_Affinity_ev 1.309

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -5.1565

PM7_Electronigativity_ev 5.1565

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 3.455424593892138

OPENEYE_Name 2-hydroxy-3,5-diiodo-benzoic acid

SMILES c1c(c(c(cc1I)I)O)C(=O)O

Canonical_SMILES Ic1cc(I)c(c(c1)C(=O)O)O

InChI 1/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)/f/h11H

InChI_3D 1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

AuxInfo 1/1/N:1,2,5,3,6,4,7,11,12,9,8,10/E:(11,12)/F:1,2,5,3,6,4,7,11,12,9,10,8/rA:16nCCCCCCCOOOIIHHHH/rB:;d1;s3;s1d2;s2d4;s3;d7;s4;s7;s5;s6;s1;s2;s9;s10;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.5995,.495,0;-1.735,2.0001,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;-2.164,-1.2544,0;

Duplicates DB04674

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04674.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04674.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04674.sdf

Formula	C₇H₄I₂O₃
MW	389.92
InChIKey	DHZVWQPHNWDCFS-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	2.2996
PSA	57.53
MR	60.8583
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.75168
PM7_Total_Energy_ev	-2246.02847
PM7_Electronic_Energy_ev	-10482.5845
PM7_Dipole_Debye	1.25115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-1.309
PM7_COSMO_Area_square_ang	219.97
PM7_COSMO_Volue_cubic_ang	232.09
PM7_Electron_Affinity_ev	1.309
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-5.1565
PM7_Electronigativity_ev	5.1565
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	3.455424593892138
OPENEYE_Name	2-hydroxy-3,5-diiodo-benzoic acid
SMILES	c1c(c(c(cc1I)I)O)C(=O)O
Canonical_SMILES	Ic1cc(I)c(c(c1)C(=O)O)O
InChI	1/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)/f/h11H
InChI_3D	1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
AuxInfo	1/1/N:1,2,5,3,6,4,7,11,12,9,8,10/E:(11,12)/F:1,2,5,3,6,4,7,11,12,9,10,8/rA:16nCCCCCCCOOOIIHHHH/rB:;d1;s3;s1d2;s2d4;s3;d7;s4;s7;s5;s6;s1;s2;s9;s10;/rC:;.8675,1.5027,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.5995,.495,0;-1.735,2.0001,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;1.3012,1.7514,0;-2.1673,1.7489,0;-2.164,-1.2544,0;
Duplicates	DB04674
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04674.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04674.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04674.sdf