CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04711 (5038)

Formula C₂₀H₁₄I₆N₂O₆

MW 1139.77

InChIKey FFINMCNLQNTKLU-VMAYPPGMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.73

logP 6.9942

PSA 132.8

MR 179.23

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.51746

PM7_Total_Energy_ev -6129.5183

PM7_Electronic_Energy_ev -55809.33093

PM7_Dipole_Debye 5.71103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -1.336

PM7_COSMO_Area_square_ang 457.12

PM7_COSMO_Volue_cubic_ang 684.78

PM7_Electron_Affinity_ev 1.336

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 3.426549986481006

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

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

InChI 1/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/f/h27-28,31,33H

InChI_3D 1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

AuxInfo 1/1/N:19,20,17,18,1,2,7,8,9,10,15,16,3,4,11,12,5,6,13,14,29,30,31,32,33,34,21,22,25,26,23,27,24,28/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)/gE:(1,2)(3,4)/F:19,20,17,18,1,2,7,8,9,10,15,16,3,4,11,12,5,6,13,14,29,30,31,32,33,34,21,22,25,26,27,23,28,24/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)(31,33)(32,34)/rA:48nCCCCCCCCCCCCCCCCCCCCNNOOOOOOIIIIIIHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s3;s4;;;s15;s16;s17;s18s19;s5s15;s6s16;d13;d14;d15;d16;s13;s14;s7;s8;s9;s10;s11;s12;s1;s2;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s27;s28;/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;-1.735,2.0001,0;9.5484,6.4873,0;1.7379,3.0001,0;6.0754,5.4874,0;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;-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;0,-.5,0;7.8134,8.9875,0;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;-3.0333,1.7463,0;10.8467,6.7412,0;

Duplicates DB04711

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04711.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04711.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04711.sdf

Formula	C₂₀H₁₄I₆N₂O₆
MW	1139.77
InChIKey	FFINMCNLQNTKLU-VMAYPPGMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.73
logP	6.9942
PSA	132.8
MR	179.23
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.51746
PM7_Total_Energy_ev	-6129.5183
PM7_Electronic_Energy_ev	-55809.33093
PM7_Dipole_Debye	5.71103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-1.336
PM7_COSMO_Area_square_ang	457.12
PM7_COSMO_Volue_cubic_ang	684.78
PM7_Electron_Affinity_ev	1.336
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	3.426549986481006
OPENEYE_Name	3-[[6-(3-carboxy-2,4,6-triiodo-anilino)-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoic acid
SMILES	c1c(c(c(c(c1I)NC(=O)CCCCC(=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)CCCCC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I
InChI	1/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/f/h27-28,31,33H
InChI_3D	1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
AuxInfo	1/1/N:19,20,17,18,1,2,7,8,9,10,15,16,3,4,11,12,5,6,13,14,29,30,31,32,33,34,21,22,25,26,23,27,24,28/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)/gE:(1,2)(3,4)/F:19,20,17,18,1,2,7,8,9,10,15,16,3,4,11,12,5,6,13,14,29,30,31,32,33,34,21,22,25,26,27,23,28,24/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)(31,33)(32,34)/rA:48nCCCCCCCCCCCCCCCCCCCCNNOOOOOOIIIIIIHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s3;s4;;;s15;s16;s17;s18s19;s5s15;s6s16;d13;d14;d15;d16;s13;s14;s7;s8;s9;s10;s11;s12;s1;s2;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s27;s28;/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;-1.735,2.0001,0;9.5484,6.4873,0;1.7379,3.0001,0;6.0754,5.4874,0;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;-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;0,-.5,0;7.8134,8.9875,0;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;-3.0333,1.7463,0;10.8467,6.7412,0;
Duplicates	DB04711
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04711.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04711.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04711.sdf