CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31730_m1 (9724)

Formula C₁₂H₁₀I₃N₂O₄

MW 626.94

InChIKey GGGDNPWHMNJRFN-APWRBWLGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 3.2127

PSA 86.71

MR 105.079

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.99436

PM7_Total_Energy_ev -3834.66194

PM7_Electronic_Energy_ev -25792.33247

PM7_Dipole_Debye 12.05101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.618

PM7_LUMO_Energy_ev 1.792

PM7_COSMO_Area_square_ang 328.83

PM7_COSMO_Volue_cubic_ang 410.41

PM7_Electron_Affinity_ev -1.792

PM7_Ionization_Energy_ev 5.618

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -1.913

PM7_Electronigativity_ev 1.913

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 0.4938689608636977

OPENEYE_Name 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-benzoate

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

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

InChI 1/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)/p-1/fC12H10I3N2O4/h16H/q-1

InChI_3D 1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)

AuxInfo 1/1/N:10,11,12,8,9,1,4,5,6,2,3,7,19,20,21,13,14,17,18,15,16/E:(20,21)/F:m/E:m/rA:31nCCCCCCCCCCCCNNO-OOOIIIHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;;;s8;s9;;s2s8;s3s9s12;s7;d7;d8;d9;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;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;1.7379,3.0001,0;-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;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1673,1.7489,0;

Duplicates ChEBI31730_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31730_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31730_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31730_m1.sdf

Formula	C₁₂H₁₀I₃N₂O₄
MW	626.94
InChIKey	GGGDNPWHMNJRFN-APWRBWLGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	3.2127
PSA	86.71
MR	105.079
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.99436
PM7_Total_Energy_ev	-3834.66194
PM7_Electronic_Energy_ev	-25792.33247
PM7_Dipole_Debye	12.05101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.618
PM7_LUMO_Energy_ev	1.792
PM7_COSMO_Area_square_ang	328.83
PM7_COSMO_Volue_cubic_ang	410.41
PM7_Electron_Affinity_ev	-1.792
PM7_Ionization_Energy_ev	5.618
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-1.913
PM7_Electronigativity_ev	1.913
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	0.4938689608636977
OPENEYE_Name	3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-benzoate
SMILES	c1(c(c(c(c(c1I)N(C(=O)C)C)I)NC(=O)C)I)C(=O)[O-]
Canonical_SMILES	CC(=O)Nc1c(I)c(N(C(=O)C)C)c(c(c1I)C(=O)O)I
InChI	1/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)/p-1/fC12H10I3N2O4/h16H/q-1
InChI_3D	1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)
AuxInfo	1/1/N:10,11,12,8,9,1,4,5,6,2,3,7,19,20,21,13,14,17,18,15,16/E:(20,21)/F:m/E:m/rA:31nCCCCCCCCCCCCNNO-OOOIIIHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;;;s8;s9;;s2s8;s3s9s12;s7;d7;d8;d9;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;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;1.7379,3.0001,0;-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;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1673,1.7489,0;
Duplicates	ChEBI31730_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31730_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31730_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31730_m1.sdf