CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08945 (8563)

Formula C₂₂H₁₈I₆N₂O₉

MW 1215.82

InChIKey JXMIBUGMYLQZGO-KORXGWJQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 18

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.25

logP 5.4836

PSA 160.49

MR 192.099

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.52943

PM7_Total_Energy_ev -7313.34495

PM7_Electronic_Energy_ev -69524.0407

PM7_Dipole_Debye 9.34487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -1.196

PM7_COSMO_Area_square_ang 527.58

PM7_COSMO_Volue_cubic_ang 788.26

PM7_Electron_Affinity_ev 1.196

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.272

PM7_Global_Hardness_ev 3.636

PM7_Global_Softness_ev 0.27502750275027504

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -0.909

PM7_Electrophilicity_ev 3.2107018701870187

OPENEYE_Name 3-[[2-[2-[2-[2-(3-carboxy-2,4,6-triiodo-anilino)-2-oxo-ethoxy]ethoxy]ethoxy]acetyl]amino]-2,4,6-triiodo-benzoic acid

SMILES c1c(c(c(c(c1I)NC(=O)COCCOCCOCC(=O)Nc2c(cc(c(c2I)C(=O)O)I)I)I)C(=O)O)I

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

InChI 1/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/f/h29-30,33,35H

InChI_3D 1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)

AuxInfo 1/1/N:21,22,19,20,1,2,17,18,7,8,9,10,15,16,3,4,11,12,5,6,13,14,34,35,36,37,38,39,23,24,27,28,25,29,26,30,33,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)(38,39)/gE:(1,2)(3,4)/F:21,22,19,20,1,2,17,18,7,8,9,10,15,16,3,4,11,12,5,6,13,14,34,35,36,37,38,39,23,24,27,28,29,25,30,26,33,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,35)(34,36)(38,39)/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s3;s4;;;s15;s16;;;s19;s20;s5s15;s6s16;d13;d14;d15;d16;s13;s14;s17s19;s18s20;s21s22;s7;s8;s9;s10;s11;s12;s1;s2;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s29;s30;/rC:;12.1509,10.9747,0;-.8675,1.5027,0;13.0184,9.472,0;.8675,1.5027,0;11.2834,9.472,0;-.8675,.4975,0;13.0184,10.4772,0;.8675,.4975,0;11.2834,10.4772,0;0,2.0104,0;12.1509,8.9643,0;-1.735,2.0001,0;13.8859,8.9746,0;1.7379,3.0001,0;10.4129,7.9746,0;2.6054,3.4976,0;9.5454,7.4771,0;4.3404,4.4925,0;7.8104,6.4822,0;5.2079,4.9899,0;6.9429,5.9848,0;1.735,2.0001,0;10.4159,8.9746,0;-1.7379,3.0001,0;13.8888,7.9746,0;.8734,3.5027,0;11.2775,7.472,0;-2.5995,1.4976,0;14.7504,9.4771,0;3.4729,3.995,0;8.6779,6.9797,0;6.0754,5.4874,0;-1.7328,-.0038,0;13.8837,10.9785,0;1.7328,-.0038,0;10.4181,10.9785,0;0,3.0104,0;12.1509,7.9643,0;0,-.5,0;12.1509,11.4747,0;2.3567,3.9313,0;2.8542,3.0638,0;9.7941,7.0434,0;9.2967,7.9109,0;4.5892,4.0587,0;4.0917,4.9262,0;7.5617,6.916,0;8.0591,6.0485,0;4.9592,5.4237,0;5.4567,4.5562,0;7.1916,5.551,0;6.6942,6.4185,0;2.1673,1.7489,0;9.9836,9.2258,0;-3.0333,1.7463,0;15.1842,9.2284,0;

Duplicates DB08945

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08945.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08945.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08945.sdf

Formula	C₂₂H₁₈I₆N₂O₉
MW	1215.82
InChIKey	JXMIBUGMYLQZGO-KORXGWJQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	18
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.25
logP	5.4836
PSA	160.49
MR	192.099
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.52943
PM7_Total_Energy_ev	-7313.34495
PM7_Electronic_Energy_ev	-69524.0407
PM7_Dipole_Debye	9.34487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-1.196
PM7_COSMO_Area_square_ang	527.58
PM7_COSMO_Volue_cubic_ang	788.26
PM7_Electron_Affinity_ev	1.196
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.272
PM7_Global_Hardness_ev	3.636
PM7_Global_Softness_ev	0.27502750275027504
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-0.909
PM7_Electrophilicity_ev	3.2107018701870187
OPENEYE_Name	3-[[2-[2-[2-[2-(3-carboxy-2,4,6-triiodo-anilino)-2-oxo-ethoxy]ethoxy]ethoxy]acetyl]amino]-2,4,6-triiodo-benzoic acid
SMILES	c1c(c(c(c(c1I)NC(=O)COCCOCCOCC(=O)Nc2c(cc(c(c2I)C(=O)O)I)I)I)C(=O)O)I
Canonical_SMILES	O=C(Nc1c(I)cc(c(c1I)C(=O)O)I)COCCOCCOCC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I
InChI	1/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/f/h29-30,33,35H
InChI_3D	1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
AuxInfo	1/1/N:21,22,19,20,1,2,17,18,7,8,9,10,15,16,3,4,11,12,5,6,13,14,34,35,36,37,38,39,23,24,27,28,25,29,26,30,33,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)(38,39)/gE:(1,2)(3,4)/F:21,22,19,20,1,2,17,18,7,8,9,10,15,16,3,4,11,12,5,6,13,14,34,35,36,37,38,39,23,24,27,28,29,25,30,26,33,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,35)(34,36)(38,39)/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s3;s4;;;s15;s16;;;s19;s20;s5s15;s6s16;d13;d14;d15;d16;s13;s14;s17s19;s18s20;s21s22;s7;s8;s9;s10;s11;s12;s1;s2;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s29;s30;/rC:;12.1509,10.9747,0;-.8675,1.5027,0;13.0184,9.472,0;.8675,1.5027,0;11.2834,9.472,0;-.8675,.4975,0;13.0184,10.4772,0;.8675,.4975,0;11.2834,10.4772,0;0,2.0104,0;12.1509,8.9643,0;-1.735,2.0001,0;13.8859,8.9746,0;1.7379,3.0001,0;10.4129,7.9746,0;2.6054,3.4976,0;9.5454,7.4771,0;4.3404,4.4925,0;7.8104,6.4822,0;5.2079,4.9899,0;6.9429,5.9848,0;1.735,2.0001,0;10.4159,8.9746,0;-1.7379,3.0001,0;13.8888,7.9746,0;.8734,3.5027,0;11.2775,7.472,0;-2.5995,1.4976,0;14.7504,9.4771,0;3.4729,3.995,0;8.6779,6.9797,0;6.0754,5.4874,0;-1.7328,-.0038,0;13.8837,10.9785,0;1.7328,-.0038,0;10.4181,10.9785,0;0,3.0104,0;12.1509,7.9643,0;0,-.5,0;12.1509,11.4747,0;2.3567,3.9313,0;2.8542,3.0638,0;9.7941,7.0434,0;9.2967,7.9109,0;4.5892,4.0587,0;4.0917,4.9262,0;7.5617,6.916,0;8.0591,6.0485,0;4.9592,5.4237,0;5.4567,4.5562,0;7.1916,5.551,0;6.6942,6.4185,0;2.1673,1.7489,0;9.9836,9.2258,0;-3.0333,1.7463,0;15.1842,9.2284,0;
Duplicates	DB08945
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08945.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08945.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08945.sdf