CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09347 (8967)

Formula C₉H₆I₃NO₃

MW 556.86

InChIKey GNOGSFBXBWBTIG-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

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 1

XLogP3 0

XLogP 3.63

logP 3.23

PSA 66.4

MR 85.865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.37365

PM7_Total_Energy_ev -2928.37794

PM7_Electronic_Energy_ev -16432.65131

PM7_Dipole_Debye 3.93033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 280.59

PM7_COSMO_Volue_cubic_ang 320.93

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 3.398207287099774

OPENEYE_Name 3-acetamido-2,4,6-triiodo-benzoic acid

SMILES c1c(c(c(c(c1I)NC(=O)C)I)C(=O)O)I

Canonical_SMILES CC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I

InChI 1/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)

AuxInfo 1/1/N:9,1,8,4,5,2,6,3,7,14,15,16,10,12,11,13/E:(15,16)/F:9,1,8,4,5,2,6,3,7,14,15,16,10,12,13,11/rA:22nCCCCCCCCCNOOOIIIHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;;s8;s3s8;d7;d8;s7;s4;s5;s6;s1;s9;s9;s9;s10;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.5995,1.4976,0;3.467,1.995,0;1.735,2.0001,0;-1.7379,3.0001,0;2.5966,.4976,0;-2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;1.7365,2.5001,0;-3.0333,1.7463,0;

Duplicates DB09347

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09347.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09347.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09347.sdf

Formula	C₉H₆I₃NO₃
MW	556.86
InChIKey	GNOGSFBXBWBTIG-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
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	1
XLogP3	0
XLogP	3.63
logP	3.23
PSA	66.4
MR	85.865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.37365
PM7_Total_Energy_ev	-2928.37794
PM7_Electronic_Energy_ev	-16432.65131
PM7_Dipole_Debye	3.93033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	280.59
PM7_COSMO_Volue_cubic_ang	320.93
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	3.398207287099774
OPENEYE_Name	3-acetamido-2,4,6-triiodo-benzoic acid
SMILES	c1c(c(c(c(c1I)NC(=O)C)I)C(=O)O)I
Canonical_SMILES	CC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I
InChI	1/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)
AuxInfo	1/1/N:9,1,8,4,5,2,6,3,7,14,15,16,10,12,11,13/E:(15,16)/F:9,1,8,4,5,2,6,3,7,14,15,16,10,12,13,11/rA:22nCCCCCCCCCNOOOIIIHHHHHH/rB:;;d1s2;s1d3;d2s3;s2;;s8;s3s8;d7;d8;s7;s4;s5;s6;s1;s9;s9;s9;s10;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.5995,1.4976,0;3.467,1.995,0;1.735,2.0001,0;-1.7379,3.0001,0;2.5966,.4976,0;-2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;1.7365,2.5001,0;-3.0333,1.7463,0;
Duplicates	DB09347
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09347.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09347.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09347.sdf