CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13741 (11525)

Formula C₁₈H₁₀I₆N₂O₇

MW 1127.71

InChIKey FZDZULUFHNDEDJ-IQNZRYOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.32

logP 5.4504

PSA 142.03

MR 170.701

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.25278

PM7_Total_Energy_ev -6124.13654

PM7_Electronic_Energy_ev -48161.76867

PM7_Dipole_Debye 3.48721

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 511.51

PM7_COSMO_Volue_cubic_ang 655.6

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -5.1245

PM7_Electronigativity_ev 5.1245

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 3.452149369002235

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

SMILES c1c(c(c(c(c1I)NC(=O)COCC(=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)COCC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I

InChI 1/C18H10I6N2O7/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/f/h25-26,29,31H

InChI_3D 1S/C18H10I6N2O7/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)

AuxInfo 1/1/N:1,2,17,18,7,8,9,10,15,16,3,4,11,12,5,6,13,14,28,29,30,31,32,33,19,20,23,24,21,25,22,26,27/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)/gE:(1,2)(3,4)/F:1,2,17,18,7,8,9,10,15,16,3,4,11,12,5,6,13,14,28,29,30,31,32,33,19,20,23,24,25,21,26,22,27/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)(29,31)(30,32)/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOOOIIIIIIHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s3;s4;;;s15;s16;s5s15;s6s16;d13;d14;d15;d16;s13;s14;s17s18;s7;s8;s9;s10;s11;s12;s1;s2;s17;s17;s18;s18;s19;s20;s25;s26;/rC:;6.9459,7.99,0;-.8675,1.5027,0;7.8134,6.4873,0;.8675,1.5027,0;6.0784,6.4873,0;-.8675,.4975,0;7.8134,7.4925,0;.8675,.4975,0;6.0784,7.4925,0;0,2.0104,0;6.9459,5.9796,0;-1.735,2.0001,0;8.6809,5.9899,0;1.7379,3.0001,0;5.2079,4.9899,0;2.6054,3.4976,0;4.3404,4.4925,0;1.735,2.0001,0;5.2109,5.9899,0;-1.7379,3.0001,0;8.6838,4.9899,0;.8734,3.5027,0;6.0725,4.4874,0;-2.5995,1.4976,0;9.5454,6.4925,0;3.4729,3.995,0;-1.7328,-.0038,0;8.6787,7.9938,0;1.7328,-.0038,0;5.2131,7.9938,0;0,3.0104,0;6.9459,4.9796,0;0,-.5,0;6.9459,8.49,0;2.3567,3.9313,0;2.8542,3.0638,0;4.5892,4.0587,0;4.0917,4.9262,0;2.1673,1.7489,0;4.7786,6.2412,0;-3.0333,1.7463,0;9.9792,6.2437,0;

Duplicates DB13741

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13741.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13741.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13741.sdf

Formula	C₁₈H₁₀I₆N₂O₇
MW	1127.71
InChIKey	FZDZULUFHNDEDJ-IQNZRYOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.32
logP	5.4504
PSA	142.03
MR	170.701
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.25278
PM7_Total_Energy_ev	-6124.13654
PM7_Electronic_Energy_ev	-48161.76867
PM7_Dipole_Debye	3.48721
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	511.51
PM7_COSMO_Volue_cubic_ang	655.6
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-5.1245
PM7_Electronigativity_ev	5.1245
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	3.452149369002235
OPENEYE_Name	3-[[2-[2-(3-carboxy-2,4,6-triiodo-anilino)-2-oxo-ethoxy]acetyl]amino]-2,4,6-triiodo-benzoic acid
SMILES	c1c(c(c(c(c1I)NC(=O)COCC(=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)COCC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I
InChI	1/C18H10I6N2O7/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/f/h25-26,29,31H
InChI_3D	1S/C18H10I6N2O7/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
AuxInfo	1/1/N:1,2,17,18,7,8,9,10,15,16,3,4,11,12,5,6,13,14,28,29,30,31,32,33,19,20,23,24,21,25,22,26,27/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)/gE:(1,2)(3,4)/F:1,2,17,18,7,8,9,10,15,16,3,4,11,12,5,6,13,14,28,29,30,31,32,33,19,20,23,24,25,21,26,22,27/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)(29,31)(30,32)/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOOOIIIIIIHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s3;s4;;;s15;s16;s5s15;s6s16;d13;d14;d15;d16;s13;s14;s17s18;s7;s8;s9;s10;s11;s12;s1;s2;s17;s17;s18;s18;s19;s20;s25;s26;/rC:;6.9459,7.99,0;-.8675,1.5027,0;7.8134,6.4873,0;.8675,1.5027,0;6.0784,6.4873,0;-.8675,.4975,0;7.8134,7.4925,0;.8675,.4975,0;6.0784,7.4925,0;0,2.0104,0;6.9459,5.9796,0;-1.735,2.0001,0;8.6809,5.9899,0;1.7379,3.0001,0;5.2079,4.9899,0;2.6054,3.4976,0;4.3404,4.4925,0;1.735,2.0001,0;5.2109,5.9899,0;-1.7379,3.0001,0;8.6838,4.9899,0;.8734,3.5027,0;6.0725,4.4874,0;-2.5995,1.4976,0;9.5454,6.4925,0;3.4729,3.995,0;-1.7328,-.0038,0;8.6787,7.9938,0;1.7328,-.0038,0;5.2131,7.9938,0;0,3.0104,0;6.9459,4.9796,0;0,-.5,0;6.9459,8.49,0;2.3567,3.9313,0;2.8542,3.0638,0;4.5892,4.0587,0;4.0917,4.9262,0;2.1673,1.7489,0;4.7786,6.2412,0;-3.0333,1.7463,0;9.9792,6.2437,0;
Duplicates	DB13741
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13741.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13741.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13741.sdf