CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31812_m1 (9802)

Formula C₁₁H₈I₃N₂O₄

MW 612.91

InChIKey YVPYQUNUQOZFHG-IKNXXBHONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.7

logP 3.2614

PSA 95.5

MR 100.178

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.32821

PM7_Total_Energy_ev -3684.22372

PM7_Electronic_Energy_ev -23339.88927

PM7_Dipole_Debye 11.62692

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.484

PM7_LUMO_Energy_ev 1.964

PM7_COSMO_Area_square_ang 323.64

PM7_COSMO_Volue_cubic_ang 383.69

PM7_Electron_Affinity_ev -1.964

PM7_Ionization_Energy_ev 5.484

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -1.76

PM7_Electronigativity_ev 1.76

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 0.4158968850698174

OPENEYE_Name 3,5-diacetamido-2,4,6-triiodo-benzoate

SMILES c1(c(c(c(c(c1I)NC(=O)C)I)NC(=O)C)I)C(=O)[O-]

Canonical_SMILES CC(=O)Nc1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I

InChI 1/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)/p-1/fC11H8I3N2O4/h15-16H/q-1

InChI_3D 1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)

AuxInfo 1/1/N:10,11,8,9,1,4,5,6,2,3,7,18,19,20,12,13,16,17,14,15/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/gE:(1,2)/F:m/E:m/rA:28nCCCCCCCCCCCNNO-OOOIIIHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;;;s8;s9;s2s8;s3s9;s7;d7;d8;d9;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.7379,3.0001,0;2.5995,1.4976,0;-2.6054,3.4976,0;3.467,1.995,0;-1.735,2.0001,0;1.735,2.0001,0;.866,-1.5,0;-.866,-1.5,0;-.8734,3.5027,0;2.5966,.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-2.1673,1.7489,0;1.7365,2.5001,0;

Duplicates ChEBI31812_m1;ChEBI31813_m1;ChEBI53692_m2;ChEBI59731

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31812_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31812_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31812_m1.sdf

Formula	C₁₁H₈I₃N₂O₄
MW	612.91
InChIKey	YVPYQUNUQOZFHG-IKNXXBHONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.7
logP	3.2614
PSA	95.5
MR	100.178
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.32821
PM7_Total_Energy_ev	-3684.22372
PM7_Electronic_Energy_ev	-23339.88927
PM7_Dipole_Debye	11.62692
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.484
PM7_LUMO_Energy_ev	1.964
PM7_COSMO_Area_square_ang	323.64
PM7_COSMO_Volue_cubic_ang	383.69
PM7_Electron_Affinity_ev	-1.964
PM7_Ionization_Energy_ev	5.484
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-1.76
PM7_Electronigativity_ev	1.76
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	0.4158968850698174
OPENEYE_Name	3,5-diacetamido-2,4,6-triiodo-benzoate
SMILES	c1(c(c(c(c(c1I)NC(=O)C)I)NC(=O)C)I)C(=O)[O-]
Canonical_SMILES	CC(=O)Nc1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I
InChI	1/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)/p-1/fC11H8I3N2O4/h15-16H/q-1
InChI_3D	1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
AuxInfo	1/1/N:10,11,8,9,1,4,5,6,2,3,7,18,19,20,12,13,16,17,14,15/E:(1,2)(3,4)(6,7)(9,10)(12,13)(15,16)(17,18)(19,20)/gE:(1,2)/F:m/E:m/rA:28nCCCCCCCCCCCNNO-OOOIIIHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;;;s8;s9;s2s8;s3s9;s7;d7;d8;d9;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.7379,3.0001,0;2.5995,1.4976,0;-2.6054,3.4976,0;3.467,1.995,0;-1.735,2.0001,0;1.735,2.0001,0;.866,-1.5,0;-.866,-1.5,0;-.8734,3.5027,0;2.5966,.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-2.3567,3.9313,0;-2.8542,3.0638,0;-3.0392,3.7463,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-2.1673,1.7489,0;1.7365,2.5001,0;
Duplicates	ChEBI31812_m1;ChEBI31813_m1;ChEBI53692_m2;ChEBI59731
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31812_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31812_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31812_m1.sdf