CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00271 (226)

Formula C₁₁H₉I₃N₂O₄

MW 613.92

InChIKey YVPYQUNUQOZFHG-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 1

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 2.99

logP 3.2614

PSA 95.5

MR 100.178

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.27835

PM7_Total_Energy_ev -3696.04449

PM7_Electronic_Energy_ev -23730.39753

PM7_Dipole_Debye 6.86862

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 325.74

PM7_COSMO_Volue_cubic_ang 383.72

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 7.313

PM7_Global_Hardness_ev 3.6565

PM7_Global_Softness_ev 0.2734855736359907

PM7_Chemical_Potential_ev -4.9595

PM7_Electronigativity_ev 4.9595

PM7_Back_Donation_Energy_ev -0.914125

PM7_Electrophilicity_ev 3.363413134144674

OPENEYE_Name 3,5-diacetamido-2,4,6-triiodo-benzoic acid

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

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

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

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

AuxInfo 1/1/N:10,11,8,9,1,4,5,6,2,3,7,18,19,20,12,13,15,16,14,17/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/gE:(1,2)/F:10,11,8,9,1,4,5,6,2,3,7,18,19,20,12,13,15,16,17,14/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)/rA:29nCCCCCCCCCCCNNOOOOIIIHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;;;s8;s9;s2s8;s3s9;d7;d8;d9;s7;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;-1.7379,3.0001,0;2.5995,1.4976,0;-2.6054,3.4976,0;3.467,1.995,0;-1.735,2.0001,0;1.735,2.0001,0;-.866,-1.5,0;-.8734,3.5027,0;2.5966,.4976,0;.866,-1.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-2.1673,1.7489,0;1.7365,2.5001,0;.866,-2,0;

Duplicates DB00271

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00271.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00271.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00271.sdf

Formula	C₁₁H₉I₃N₂O₄
MW	613.92
InChIKey	YVPYQUNUQOZFHG-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	1
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	2.99
logP	3.2614
PSA	95.5
MR	100.178
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.27835
PM7_Total_Energy_ev	-3696.04449
PM7_Electronic_Energy_ev	-23730.39753
PM7_Dipole_Debye	6.86862
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	325.74
PM7_COSMO_Volue_cubic_ang	383.72
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	7.313
PM7_Global_Hardness_ev	3.6565
PM7_Global_Softness_ev	0.2734855736359907
PM7_Chemical_Potential_ev	-4.9595
PM7_Electronigativity_ev	4.9595
PM7_Back_Donation_Energy_ev	-0.914125
PM7_Electrophilicity_ev	3.363413134144674
OPENEYE_Name	3,5-diacetamido-2,4,6-triiodo-benzoic acid
SMILES	c1(c(c(c(c(c1I)NC(=O)C)I)NC(=O)C)I)C(=O)O
Canonical_SMILES	CC(=O)Nc1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I
InChI	1/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)/f/h15-16,19H
InChI_3D	1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
AuxInfo	1/1/N:10,11,8,9,1,4,5,6,2,3,7,18,19,20,12,13,15,16,14,17/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/gE:(1,2)/F:10,11,8,9,1,4,5,6,2,3,7,18,19,20,12,13,15,16,17,14/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)/rA:29nCCCCCCCCCCCNNOOOOIIIHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;;;s8;s9;s2s8;s3s9;d7;d8;d9;s7;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;-1.7379,3.0001,0;2.5995,1.4976,0;-2.6054,3.4976,0;3.467,1.995,0;-1.735,2.0001,0;1.735,2.0001,0;-.866,-1.5,0;-.8734,3.5027,0;2.5966,.4976,0;.866,-1.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-2.1673,1.7489,0;1.7365,2.5001,0;.866,-2,0;
Duplicates	DB00271
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00271.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00271.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00271.sdf