CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13755 (11537)

Formula C₂₄H₂₀I₆N₄O₈

MW 1253.87

InChIKey SMQYOVYWPWASGU-KUUASEJXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 6.31

logP 6.4952

PSA 191

MR 205.222

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.93311

PM7_Total_Energy_ev -7664.99852

PM7_Electronic_Energy_ev -75850.83989

PM7_Dipole_Debye 3.45365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -1.555

PM7_COSMO_Area_square_ang 557.37

PM7_COSMO_Volue_cubic_ang 811.29

PM7_Electron_Affinity_ev 1.555

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 7.38

PM7_Global_Hardness_ev 3.69

PM7_Global_Softness_ev 0.27100271002710025

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -0.9225

PM7_Electrophilicity_ev 3.7276456639566398

OPENEYE_Name 3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxo-hexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid

SMILES c1(c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(c(c(c(c2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I)C(=O)NC

Canonical_SMILES CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(c(c2I)C(=O)NC)I)c(c(c1I)C(=O)O)I

InChI 1/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)/f/h31-34,39,41H

InChI_3D 1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)

AuxInfo 1/1/N:19,20,23,24,21,22,17,18,1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,37,38,39,40,41,42,27,28,25,26,33,34,29,30,31,35,32,36/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)/gE:(1,2)(3,4)(5,6)/F:19,20,23,24,21,22,17,18,1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,37,38,39,40,41,42,27,28,25,26,33,34,29,30,35,31,36,32/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)(37,38)(39,41)(40,42)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s1;s2;s3;s4;;;;;s17;s18;s21;s22s23;s5s17;s6s18;s13s19;s14s20;d13;d14;d15;d16;d17;d18;s15;s16;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s35;s36;/rC:;7.8134,8.4875,0;-.8675,1.5027,0;8.6809,6.9848,0;.8675,1.5027,0;6.9459,6.9848,0;-.8675,.4975,0;8.6809,7.99,0;.8675,.4975,0;6.9459,7.99,0;0,2.0104,0;7.8134,6.4771,0;0,-1,0;7.8134,9.4875,0;-1.735,2.0001,0;9.5484,6.4873,0;1.7379,3.0001,0;6.0754,5.4874,0;-.866,-2.5,0;6.9474,10.9875,0;2.6054,3.4976,0;5.2079,4.9899,0;3.4729,3.995,0;4.3404,4.4925,0;1.735,2.0001,0;6.0784,6.4873,0;-.866,-1.5,0;6.9474,9.9875,0;.866,-1.5,0;8.6794,9.9875,0;-1.7379,3.0001,0;9.5513,5.4874,0;.8734,3.5027,0;6.94,4.9848,0;-2.5995,1.4976,0;10.4129,6.9899,0;-1.7328,-.0038,0;9.5462,8.4912,0;1.7328,-.0038,0;6.0806,8.4912,0;0,3.0104,0;7.8134,5.4771,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;6.4474,10.9875,0;7.4474,10.9875,0;6.9474,11.4875,0;2.3567,3.9313,0;2.8542,3.0638,0;5.4567,4.5562,0;4.9592,5.4237,0;3.2242,4.4288,0;3.7217,3.5613,0;4.5892,4.0587,0;4.0917,4.9262,0;2.1673,1.7489,0;5.6461,6.7386,0;-1.299,-1.25,0;6.5143,9.7375,0;-3.0333,1.7463,0;10.8467,6.7412,0;

Duplicates DB13755

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13755.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13755.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13755.sdf

Formula	C₂₄H₂₀I₆N₄O₈
MW	1253.87
InChIKey	SMQYOVYWPWASGU-KUUASEJXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	6.31
logP	6.4952
PSA	191
MR	205.222
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.93311
PM7_Total_Energy_ev	-7664.99852
PM7_Electronic_Energy_ev	-75850.83989
PM7_Dipole_Debye	3.45365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-1.555
PM7_COSMO_Area_square_ang	557.37
PM7_COSMO_Volue_cubic_ang	811.29
PM7_Electron_Affinity_ev	1.555
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	7.38
PM7_Global_Hardness_ev	3.69
PM7_Global_Softness_ev	0.27100271002710025
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-0.9225
PM7_Electrophilicity_ev	3.7276456639566398
OPENEYE_Name	3-[[6-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-6-oxo-hexanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
SMILES	c1(c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(c(c(c(c2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I)C(=O)NC
Canonical_SMILES	CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(c(c2I)C(=O)NC)I)c(c(c1I)C(=O)O)I
InChI	1/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)/f/h31-34,39,41H
InChI_3D	1S/C24H20I6N4O8/c1-31-21(37)9-13(25)11(23(39)40)17(29)19(15(9)27)33-7(35)5-3-4-6-8(36)34-20-16(28)10(22(38)32-2)14(26)12(18(20)30)24(41)42/h3-6H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)(H,34,36)(H,39,40)(H,41,42)
AuxInfo	1/1/N:19,20,23,24,21,22,17,18,1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,37,38,39,40,41,42,27,28,25,26,33,34,29,30,31,35,32,36/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)/gE:(1,2)(3,4)(5,6)/F:19,20,23,24,21,22,17,18,1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,37,38,39,40,41,42,27,28,25,26,33,34,29,30,35,31,36,32/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)(37,38)(39,41)(40,42)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s1;s2;s3;s4;;;;;s17;s18;s21;s22s23;s5s17;s6s18;s13s19;s14s20;d13;d14;d15;d16;d17;d18;s15;s16;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s35;s36;/rC:;7.8134,8.4875,0;-.8675,1.5027,0;8.6809,6.9848,0;.8675,1.5027,0;6.9459,6.9848,0;-.8675,.4975,0;8.6809,7.99,0;.8675,.4975,0;6.9459,7.99,0;0,2.0104,0;7.8134,6.4771,0;0,-1,0;7.8134,9.4875,0;-1.735,2.0001,0;9.5484,6.4873,0;1.7379,3.0001,0;6.0754,5.4874,0;-.866,-2.5,0;6.9474,10.9875,0;2.6054,3.4976,0;5.2079,4.9899,0;3.4729,3.995,0;4.3404,4.4925,0;1.735,2.0001,0;6.0784,6.4873,0;-.866,-1.5,0;6.9474,9.9875,0;.866,-1.5,0;8.6794,9.9875,0;-1.7379,3.0001,0;9.5513,5.4874,0;.8734,3.5027,0;6.94,4.9848,0;-2.5995,1.4976,0;10.4129,6.9899,0;-1.7328,-.0038,0;9.5462,8.4912,0;1.7328,-.0038,0;6.0806,8.4912,0;0,3.0104,0;7.8134,5.4771,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;6.4474,10.9875,0;7.4474,10.9875,0;6.9474,11.4875,0;2.3567,3.9313,0;2.8542,3.0638,0;5.4567,4.5562,0;4.9592,5.4237,0;3.2242,4.4288,0;3.7217,3.5613,0;4.5892,4.0587,0;4.0917,4.9262,0;2.1673,1.7489,0;5.6461,6.7386,0;-1.299,-1.25,0;6.5143,9.7375,0;-3.0333,1.7463,0;10.8467,6.7412,0;
Duplicates	DB13755
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13755.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13755.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13755.sdf