CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13539 (11296)

Formula C₂₆H₂₆I₆N₂O₁₀

MW 1287.93

InChIKey WWVAPFRKZMUPHZ-HPBJPBIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 23

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.39

logP 6.2804

PSA 169.72

MR 212.412

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.93983

PM7_Total_Energy_ev -8208.27433

PM7_Electronic_Energy_ev -84913.38543

PM7_Dipole_Debye 7.60585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.489

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 583.72

PM7_COSMO_Volue_cubic_ang 885.95

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 8.489

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 3.2891241524837413

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

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

InChI 1/C26H26I6N2O10/c27-13-11-15(29)23(21(31)19(13)25(37)38)33-17(35)1-3-41-5-7-43-9-10-44-8-6-42-4-2-18(36)34-24-16(30)12-14(28)20(22(24)32)26(39)40/h11-12H,1-10H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)/f/h33-34,37,39H

InChI_3D 1S/C26H26I6N2O10/c27-13-11-15(29)23(21(31)19(13)25(37)38)33-17(35)1-3-41-5-7-43-9-10-44-8-6-42-4-2-18(36)34-24-16(30)12-14(28)20(22(24)32)26(39)40/h11-12H,1-10H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,25,26,1,2,7,8,9,10,15,16,3,4,11,12,5,6,13,14,39,40,41,42,43,44,27,28,31,32,29,33,30,34,35,36,37,38/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)(37,38,39,40)(41,42)(43,44)/gE:(1,2)(3,4)/F:17,18,19,20,21,22,23,24,25,26,1,2,7,8,9,10,15,16,3,4,11,12,5,6,13,14,39,40,41,42,43,44,27,28,31,32,33,29,34,30,35,36,37,38/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)(37,39)(38,40)(41,42)(43,44)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s3;s4;;;s15;s16;s17;s18;;;s21;s22;;s25;s5s15;s6s16;d13;d14;d15;d16;s13;s14;s19s21;s20s22;s23s25;s24s26;s7;s8;s9;s10;s11;s12;s1;s2;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s33;s34;/rC:;16.4883,13.4619,0;-.8675,1.5027,0;17.3558,11.9592,0;.8675,1.5027,0;15.6208,11.9592,0;-.8675,.4975,0;17.3558,12.9644,0;.8675,.4975,0;15.6208,12.9644,0;0,2.0104,0;16.4883,11.4515,0;-1.735,2.0001,0;18.2233,11.4618,0;1.7379,3.0001,0;14.7504,10.4618,0;2.6054,3.4976,0;13.8829,9.9643,0;3.4729,3.995,0;13.0154,9.4669,0;5.2079,4.9899,0;11.2804,8.472,0;6.0754,5.4874,0;10.4129,7.9746,0;7.8104,6.4822,0;8.6779,6.9797,0;1.735,2.0001,0;14.7533,11.4618,0;-1.7379,3.0001,0;18.2263,10.4618,0;.8734,3.5027,0;15.6149,9.9592,0;-2.5995,1.4976,0;19.0879,11.9643,0;4.3404,4.4925,0;12.1479,8.9695,0;6.9429,5.9848,0;9.5454,7.4771,0;-1.7328,-.0038,0;18.2211,13.4657,0;1.7328,-.0038,0;14.7555,13.4657,0;0,3.0104,0;16.4883,10.4515,0;0,-.5,0;16.4883,13.9619,0;2.3567,3.9313,0;2.8542,3.0638,0;14.1316,9.5306,0;13.6342,10.3981,0;3.2242,4.4288,0;3.7217,3.5613,0;13.2641,9.0331,0;12.7667,9.9006,0;5.4567,4.5562,0;4.9592,5.4237,0;11.0317,8.9058,0;11.5291,8.0383,0;5.8267,5.9211,0;6.3242,5.0536,0;10.6616,7.5408,0;10.1642,8.4083,0;8.0591,6.0485,0;7.5617,6.916,0;8.4292,7.4134,0;8.9266,6.5459,0;2.1673,1.7489,0;14.3211,11.7131,0;-3.0333,1.7463,0;19.5216,11.7156,0;

Duplicates DB13539

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13539.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13539.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13539.sdf

Formula	C₂₆H₂₆I₆N₂O₁₀
MW	1287.93
InChIKey	WWVAPFRKZMUPHZ-HPBJPBIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	23
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.39
logP	6.2804
PSA	169.72
MR	212.412
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.93983
PM7_Total_Energy_ev	-8208.27433
PM7_Electronic_Energy_ev	-84913.38543
PM7_Dipole_Debye	7.60585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.489
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	583.72
PM7_COSMO_Volue_cubic_ang	885.95
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	8.489
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	3.2891241524837413
OPENEYE_Name	3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-anilino)-3-oxo-propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodo-benzoic acid
SMILES	c1c(c(c(c(c1I)NC(=O)CCOCCOCCOCCOCCC(=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)CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I
InChI	1/C26H26I6N2O10/c27-13-11-15(29)23(21(31)19(13)25(37)38)33-17(35)1-3-41-5-7-43-9-10-44-8-6-42-4-2-18(36)34-24-16(30)12-14(28)20(22(24)32)26(39)40/h11-12H,1-10H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)/f/h33-34,37,39H
InChI_3D	1S/C26H26I6N2O10/c27-13-11-15(29)23(21(31)19(13)25(37)38)33-17(35)1-3-41-5-7-43-9-10-44-8-6-42-4-2-18(36)34-24-16(30)12-14(28)20(22(24)32)26(39)40/h11-12H,1-10H2,(H,33,35)(H,34,36)(H,37,38)(H,39,40)
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,25,26,1,2,7,8,9,10,15,16,3,4,11,12,5,6,13,14,39,40,41,42,43,44,27,28,31,32,29,33,30,34,35,36,37,38/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)(37,38,39,40)(41,42)(43,44)/gE:(1,2)(3,4)/F:17,18,19,20,21,22,23,24,25,26,1,2,7,8,9,10,15,16,3,4,11,12,5,6,13,14,39,40,41,42,43,44,27,28,31,32,33,29,34,30,35,36,37,38/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)(37,39)(38,40)(41,42)(43,44)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s3;s4;;;s15;s16;s17;s18;;;s21;s22;;s25;s5s15;s6s16;d13;d14;d15;d16;s13;s14;s19s21;s20s22;s23s25;s24s26;s7;s8;s9;s10;s11;s12;s1;s2;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s33;s34;/rC:;16.4883,13.4619,0;-.8675,1.5027,0;17.3558,11.9592,0;.8675,1.5027,0;15.6208,11.9592,0;-.8675,.4975,0;17.3558,12.9644,0;.8675,.4975,0;15.6208,12.9644,0;0,2.0104,0;16.4883,11.4515,0;-1.735,2.0001,0;18.2233,11.4618,0;1.7379,3.0001,0;14.7504,10.4618,0;2.6054,3.4976,0;13.8829,9.9643,0;3.4729,3.995,0;13.0154,9.4669,0;5.2079,4.9899,0;11.2804,8.472,0;6.0754,5.4874,0;10.4129,7.9746,0;7.8104,6.4822,0;8.6779,6.9797,0;1.735,2.0001,0;14.7533,11.4618,0;-1.7379,3.0001,0;18.2263,10.4618,0;.8734,3.5027,0;15.6149,9.9592,0;-2.5995,1.4976,0;19.0879,11.9643,0;4.3404,4.4925,0;12.1479,8.9695,0;6.9429,5.9848,0;9.5454,7.4771,0;-1.7328,-.0038,0;18.2211,13.4657,0;1.7328,-.0038,0;14.7555,13.4657,0;0,3.0104,0;16.4883,10.4515,0;0,-.5,0;16.4883,13.9619,0;2.3567,3.9313,0;2.8542,3.0638,0;14.1316,9.5306,0;13.6342,10.3981,0;3.2242,4.4288,0;3.7217,3.5613,0;13.2641,9.0331,0;12.7667,9.9006,0;5.4567,4.5562,0;4.9592,5.4237,0;11.0317,8.9058,0;11.5291,8.0383,0;5.8267,5.9211,0;6.3242,5.0536,0;10.6616,7.5408,0;10.1642,8.4083,0;8.0591,6.0485,0;7.5617,6.916,0;8.4292,7.4134,0;8.9266,6.5459,0;2.1673,1.7489,0;14.3211,11.7131,0;-3.0333,1.7463,0;19.5216,11.7156,0;
Duplicates	DB13539
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13539.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13539.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13539.sdf