CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09313 (8951)

Formula C₂₄H₂₁I₆N₅O₈

MW 1268.89

InChIKey TYYBFXNZMFNZJT-JKGJSJLMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 65

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.77

logP 4.691

PSA 194.24

MR 207.708

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.24891

PM7_Total_Energy_ev -7864.74533

PM7_Electronic_Energy_ev -77043.47447

PM7_Dipole_Debye 7.54278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -1.58

PM7_COSMO_Area_square_ang 596.56

PM7_COSMO_Volue_cubic_ang 837.16

PM7_Electron_Affinity_ev 1.58

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.219

PM7_Global_Hardness_ev 3.6095

PM7_Global_Softness_ev 0.2770466823659787

PM7_Chemical_Potential_ev -5.1895

PM7_Electronigativity_ev 5.1895

PM7_Back_Donation_Energy_ev -0.902375

PM7_Electrophilicity_ev 3.7305596689292146

OPENEYE_Name 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodo-benzoic acid

SMILES c1(c(c(c(c(c1I)N(C(=O)C)C)I)C(=O)NCC(=O)Nc2c(c(c(c(c2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC

Canonical_SMILES OCCNC(=O)c1c(I)c(NC(=O)CNC(=O)c2c(I)c(C(=O)NC)c(c(c2I)N(C(=O)C)C)I)c(c(c1I)C(=O)O)I

InChI 1/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)/f/h31-34,42H

InChI_3D 1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)

AuxInfo 1/1/N:19,20,21,23,24,22,17,18,3,1,2,4,7,8,9,12,10,11,5,6,13,15,14,16,38,39,40,43,41,42,26,28,27,25,29,37,34,35,30,32,31,33,36/E:(42,43)/F:19,20,21,23,24,22,17,18,3,1,2,4,7,8,9,12,10,11,5,6,13,15,14,16,38,39,40,43,41,42,26,28,27,25,29,37,34,35,30,32,31,36,33/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s3d5;s1d6;d2s6;d4s5;s1;s2;s3;s4;;;s17;;;s18;;s23;s5s18;s13s20;s14s22;s15s23;s6s17s21;d13;d14;d15;d16;d17;d18;s16;s24;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s36;s37;/rC:;-.8675,1.5027,0;-7.8017,2.4771,0;-6.9429,3.9848,0;-6.0666,2.4874,0;.8675,1.5027,0;-.8675,.4975,0;-7.8105,3.477,0;-6.9341,1.9796,0;.8675,.4975,0;0,2.0104,0;-6.0666,3.4925,0;0,-1,0;-1.735,2.0001,0;-8.6647,1.972,0;-6.9518,4.9847,0;2.5995,1.4976,0;-4.3345,2.4925,0;3.467,1.995,0;-.866,-2.5,0;1.7379,3.0001,0;-3.467,1.995,0;-9.5219,.4669,0;-10.385,-.0382,0;-5.1991,1.9899,0;-.866,-1.5,0;-2.5995,1.4976,0;-8.6588,.972,0;1.735,2.0001,0;.866,-1.5,0;-1.7379,3.0001,0;-9.5337,2.4668,0;-6.0902,5.4924,0;2.5966,.4976,0;-4.3375,3.4925,0;-7.8222,5.4771,0;-11.248,-.5433,0;-1.7328,-.0038,0;-8.6802,3.9707,0;-6.9297,.9796,0;1.7328,-.0038,0;0,3.0104,0;-5.2035,3.9976,0;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;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-9.7744,.8984,0;-9.2693,.0353,0;-10.1324,-.4698,0;-10.6375,.3933,0;-5.1976,1.4899,0;-1.299,-1.25,0;-2.5981,.9976,0;-8.2244,.7245,0;-7.8266,5.977,0;-11.2451,-1.0433,0;

Duplicates DB09313

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09313.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09313.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09313.sdf

Formula	C₂₄H₂₁I₆N₅O₈
MW	1268.89
InChIKey	TYYBFXNZMFNZJT-JKGJSJLMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	65
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.77
logP	4.691
PSA	194.24
MR	207.708
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.24891
PM7_Total_Energy_ev	-7864.74533
PM7_Electronic_Energy_ev	-77043.47447
PM7_Dipole_Debye	7.54278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-1.58
PM7_COSMO_Area_square_ang	596.56
PM7_COSMO_Volue_cubic_ang	837.16
PM7_Electron_Affinity_ev	1.58
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.219
PM7_Global_Hardness_ev	3.6095
PM7_Global_Softness_ev	0.2770466823659787
PM7_Chemical_Potential_ev	-5.1895
PM7_Electronigativity_ev	5.1895
PM7_Back_Donation_Energy_ev	-0.902375
PM7_Electrophilicity_ev	3.7305596689292146
OPENEYE_Name	3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodo-benzoic acid
SMILES	c1(c(c(c(c(c1I)N(C(=O)C)C)I)C(=O)NCC(=O)Nc2c(c(c(c(c2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC
Canonical_SMILES	OCCNC(=O)c1c(I)c(NC(=O)CNC(=O)c2c(I)c(C(=O)NC)c(c(c2I)N(C(=O)C)C)I)c(c(c1I)C(=O)O)I
InChI	1/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)/f/h31-34,42H
InChI_3D	1S/C24H21I6N5O8/c1-7(37)35(3)20-17(29)10(21(39)31-2)13(25)11(18(20)30)23(41)33-6-8(38)34-19-15(27)9(22(40)32-4-5-36)14(26)12(16(19)28)24(42)43/h36H,4-6H2,1-3H3,(H,31,39)(H,32,40)(H,33,41)(H,34,38)(H,42,43)
AuxInfo	1/1/N:19,20,21,23,24,22,17,18,3,1,2,4,7,8,9,12,10,11,5,6,13,15,14,16,38,39,40,43,41,42,26,28,27,25,29,37,34,35,30,32,31,33,36/E:(42,43)/F:19,20,21,23,24,22,17,18,3,1,2,4,7,8,9,12,10,11,5,6,13,15,14,16,38,39,40,43,41,42,26,28,27,25,29,37,34,35,30,32,31,36,33/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s3d5;s1d6;d2s6;d4s5;s1;s2;s3;s4;;;s17;;;s18;;s23;s5s18;s13s20;s14s22;s15s23;s6s17s21;d13;d14;d15;d16;d17;d18;s16;s24;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s36;s37;/rC:;-.8675,1.5027,0;-7.8017,2.4771,0;-6.9429,3.9848,0;-6.0666,2.4874,0;.8675,1.5027,0;-.8675,.4975,0;-7.8105,3.477,0;-6.9341,1.9796,0;.8675,.4975,0;0,2.0104,0;-6.0666,3.4925,0;0,-1,0;-1.735,2.0001,0;-8.6647,1.972,0;-6.9518,4.9847,0;2.5995,1.4976,0;-4.3345,2.4925,0;3.467,1.995,0;-.866,-2.5,0;1.7379,3.0001,0;-3.467,1.995,0;-9.5219,.4669,0;-10.385,-.0382,0;-5.1991,1.9899,0;-.866,-1.5,0;-2.5995,1.4976,0;-8.6588,.972,0;1.735,2.0001,0;.866,-1.5,0;-1.7379,3.0001,0;-9.5337,2.4668,0;-6.0902,5.4924,0;2.5966,.4976,0;-4.3375,3.4925,0;-7.8222,5.4771,0;-11.248,-.5433,0;-1.7328,-.0038,0;-8.6802,3.9707,0;-6.9297,.9796,0;1.7328,-.0038,0;0,3.0104,0;-5.2035,3.9976,0;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;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-9.7744,.8984,0;-9.2693,.0353,0;-10.1324,-.4698,0;-10.6375,.3933,0;-5.1976,1.4899,0;-1.299,-1.25,0;-2.5981,.9976,0;-8.2244,.7245,0;-7.8266,5.977,0;-11.2451,-1.0433,0;
Duplicates	DB09313
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09313.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09313.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09313.sdf