CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31704_m3 (9697)

Formula C₂₀H₁₂I₆N₂O₆

MW 1137.75

InChIKey FFINMCNLQNTKLU-YJHOSDSLNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.15

logP 6.9942

PSA 132.8

MR 179.23

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.19484

PM7_Total_Energy_ev -6105.3338

PM7_Electronic_Energy_ev -47529.274

PM7_Dipole_Debye 2.24583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.465

PM7_LUMO_Energy_ev 3.119

PM7_COSMO_Area_square_ang 546.41

PM7_COSMO_Volue_cubic_ang 682.34

PM7_Electron_Affinity_ev -3.119

PM7_Ionization_Energy_ev 4.465

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -0.673

PM7_Electronigativity_ev 0.673

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 0.059721650843881854

OPENEYE_Name 3-[[6-(3-carboxylato-2,4,6-triiodo-anilino)-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoate

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)/p-2/fC20H12I6N2O6/h27-28H/q-2

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:19,20,17,18,1,2,7,8,9,10,15,16,3,4,11,12,5,6,13,14,29,30,31,32,33,34,21,22,27,28,23,25,24,26/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:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNO-O-OOOOIIIIIIHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s3;s4;;;s15;s16;s17;s18s19;s5s15;s6s16;s13;s14;d13;d14;d15;d16;s7;s8;s9;s10;s11;s12;s1;s2;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/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;-2.5995,1.4976,0;10.4129,6.9899,0;-1.7379,3.0001,0;9.5513,5.4874,0;.8734,3.5027,0;6.94,4.9848,0;-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;

Duplicates ChEBI31704_m3;ChEBI145091

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31704_m3.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31704_m3.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31704_m3.sdf

Formula	C₂₀H₁₂I₆N₂O₆
MW	1137.75
InChIKey	FFINMCNLQNTKLU-YJHOSDSLNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.15
logP	6.9942
PSA	132.8
MR	179.23
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.19484
PM7_Total_Energy_ev	-6105.3338
PM7_Electronic_Energy_ev	-47529.274
PM7_Dipole_Debye	2.24583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.465
PM7_LUMO_Energy_ev	3.119
PM7_COSMO_Area_square_ang	546.41
PM7_COSMO_Volue_cubic_ang	682.34
PM7_Electron_Affinity_ev	-3.119
PM7_Ionization_Energy_ev	4.465
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-0.673
PM7_Electronigativity_ev	0.673
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	0.059721650843881854
OPENEYE_Name	3-[[6-(3-carboxylato-2,4,6-triiodo-anilino)-6-oxo-hexanoyl]amino]-2,4,6-triiodo-benzoate
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)/p-2/fC20H12I6N2O6/h27-28H/q-2
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:19,20,17,18,1,2,7,8,9,10,15,16,3,4,11,12,5,6,13,14,29,30,31,32,33,34,21,22,27,28,23,25,24,26/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:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNO-O-OOOOIIIIIIHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s3;s4;;;s15;s16;s17;s18s19;s5s15;s6s16;s13;s14;d13;d14;d15;d16;s7;s8;s9;s10;s11;s12;s1;s2;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/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;-2.5995,1.4976,0;10.4129,6.9899,0;-1.7379,3.0001,0;9.5513,5.4874,0;.8734,3.5027,0;6.94,4.9848,0;-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;
Duplicates	ChEBI31704_m3;ChEBI145091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31704_m3.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31704_m3.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31704_m3.sdf