CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09133 (8768)

Formula C₁₁H₉I₃N₂O₄

MW 613.92

InChIKey UXIGWFXRQKWHHA-KAWPVFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 2.92

logP 2.9805

PSA 95.5

MR 98.8612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.85688

PM7_Total_Energy_ev -3696.14912

PM7_Electronic_Energy_ev -23814.6591

PM7_Dipole_Debye 4.81457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.384

PM7_COSMO_Area_square_ang 323.22

PM7_COSMO_Volue_cubic_ang 387.5

PM7_Electron_Affinity_ev 1.384

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.465

PM7_Global_Hardness_ev 3.7325

PM7_Global_Softness_ev 0.2679169457468185

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -0.933125

PM7_Electrophilicity_ev 3.506841560616209

OPENEYE_Name 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid

SMILES c1(c(c(c(c(c1I)NC(=O)C)I)C(=O)O)I)C(=O)NC

Canonical_SMILES CNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I

InChI 1/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)/f/h15-16,19H

InChI_3D 1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)

AuxInfo 1/1/N:10,11,9,1,2,4,5,6,3,7,8,18,19,20,13,12,16,14,15,17/E:(19,20)/F:10,11,9,1,2,4,5,6,3,7,8,18,19,20,13,12,16,14,17,15/rA:29nCCCCCCCCCCCNNOOOOIIIHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;s9;;s3s9;s7s11;d7;d8;d9;s8;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s13;s17;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.5995,1.4976,0;3.467,1.995,0;-.866,-2.5,0;1.735,2.0001,0;-.866,-1.5,0;.866,-1.5,0;-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;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;1.7365,2.5001,0;-1.299,-1.25,0;-3.0333,1.7463,0;

Duplicates DB09133

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09133.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09133.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09133.sdf

Formula	C₁₁H₉I₃N₂O₄
MW	613.92
InChIKey	UXIGWFXRQKWHHA-KAWPVFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	2.92
logP	2.9805
PSA	95.5
MR	98.8612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.85688
PM7_Total_Energy_ev	-3696.14912
PM7_Electronic_Energy_ev	-23814.6591
PM7_Dipole_Debye	4.81457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.384
PM7_COSMO_Area_square_ang	323.22
PM7_COSMO_Volue_cubic_ang	387.5
PM7_Electron_Affinity_ev	1.384
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.465
PM7_Global_Hardness_ev	3.7325
PM7_Global_Softness_ev	0.2679169457468185
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-0.933125
PM7_Electrophilicity_ev	3.506841560616209
OPENEYE_Name	3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
SMILES	c1(c(c(c(c(c1I)NC(=O)C)I)C(=O)O)I)C(=O)NC
Canonical_SMILES	CNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I
InChI	1/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)/f/h15-16,19H
InChI_3D	1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)
AuxInfo	1/1/N:10,11,9,1,2,4,5,6,3,7,8,18,19,20,13,12,16,14,15,17/E:(19,20)/F:10,11,9,1,2,4,5,6,3,7,8,18,19,20,13,12,16,14,17,15/rA:29nCCCCCCCCCCCNNOOOOIIIHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;s9;;s3s9;s7s11;d7;d8;d9;s8;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s13;s17;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.5995,1.4976,0;3.467,1.995,0;-.866,-2.5,0;1.735,2.0001,0;-.866,-1.5,0;.866,-1.5,0;-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;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;1.7365,2.5001,0;-1.299,-1.25,0;-3.0333,1.7463,0;
Duplicates	DB09133
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09133.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09133.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09133.sdf