CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13701 (11480)

Formula C₁₃H₁₂I₃N₃O₅

MW 670.97

InChIKey HHFIATHHSBFCBY-AMVGWTJENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.04

logP 2.4876

PSA 124.6

MR 111.477

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.02549

PM7_Total_Energy_ev -4464.22508

PM7_Electronic_Energy_ev -31639.47539

PM7_Dipole_Debye 2.86492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -1.54

PM7_COSMO_Area_square_ang 366.61

PM7_COSMO_Volue_cubic_ang 449.15

PM7_Electron_Affinity_ev 1.54

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 3.7208355704697986

OPENEYE_Name 3-acetamido-2,4,6-triiodo-5-[[2-(methylamino)-2-oxo-ethyl]carbamoyl]benzoic acid

SMILES c1(c(c(c(c(c1I)NC(=O)C)I)C(=O)O)I)C(=O)NCC(=O)NC

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

InChI 1/C13H12I3N3O5/c1-4(20)19-11-9(15)6(12(22)18-3-5(21)17-2)8(14)7(10(11)16)13(23)24/h3H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)/f/h17-19,23H

InChI_3D 1S/C13H12I3N3O5/c1-4(20)19-11-9(15)6(12(22)18-3-5(21)17-2)8(14)7(10(11)16)13(23)24/h3H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)

AuxInfo 1/1/N:11,12,13,9,10,1,2,4,5,6,3,7,8,22,23,24,16,15,14,19,20,17,18,21/E:(23,24)/F:11,12,13,9,10,1,2,4,5,6,3,7,8,22,23,24,16,15,14,19,20,17,21,18/rA:36nCCCCCCCCCCCCCNNNOOOOOIIIHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;;s9;;s10;s3s9;s7s13;s10s12;d7;d8;d9;d10;s8;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s21;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.5995,1.4976,0;.866,-3.5,0;3.467,1.995,0;2.5981,-3.5,0;.866,-2.5,0;1.735,2.0001,0;.866,-1.5,0;1.7321,-4,0;-.866,-1.5,0;-1.7379,3.0001,0;2.5966,.4976,0;0,-4,0;-2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;2.8481,-3.933,0;2.3481,-3.067,0;3.0311,-3.25,0;.366,-2.5,0;1.366,-2.5,0;1.7365,2.5001,0;1.299,-1.25,0;1.7321,-4.5,0;-3.0333,1.7463,0;

Duplicates DB13701

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13701.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13701.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13701.sdf

Formula	C₁₃H₁₂I₃N₃O₅
MW	670.97
InChIKey	HHFIATHHSBFCBY-AMVGWTJENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.04
logP	2.4876
PSA	124.6
MR	111.477
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.02549
PM7_Total_Energy_ev	-4464.22508
PM7_Electronic_Energy_ev	-31639.47539
PM7_Dipole_Debye	2.86492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-1.54
PM7_COSMO_Area_square_ang	366.61
PM7_COSMO_Volue_cubic_ang	449.15
PM7_Electron_Affinity_ev	1.54
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	3.7208355704697986
OPENEYE_Name	3-acetamido-2,4,6-triiodo-5-[[2-(methylamino)-2-oxo-ethyl]carbamoyl]benzoic acid
SMILES	c1(c(c(c(c(c1I)NC(=O)C)I)C(=O)O)I)C(=O)NCC(=O)NC
Canonical_SMILES	CNC(=O)CNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I
InChI	1/C13H12I3N3O5/c1-4(20)19-11-9(15)6(12(22)18-3-5(21)17-2)8(14)7(10(11)16)13(23)24/h3H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)/f/h17-19,23H
InChI_3D	1S/C13H12I3N3O5/c1-4(20)19-11-9(15)6(12(22)18-3-5(21)17-2)8(14)7(10(11)16)13(23)24/h3H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)
AuxInfo	1/1/N:11,12,13,9,10,1,2,4,5,6,3,7,8,22,23,24,16,15,14,19,20,17,18,21/E:(23,24)/F:11,12,13,9,10,1,2,4,5,6,3,7,8,22,23,24,16,15,14,19,20,17,21,18/rA:36nCCCCCCCCCCCCCNNNOOOOOIIIHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;;s9;;s10;s3s9;s7s13;s10s12;d7;d8;d9;d10;s8;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s21;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.5995,1.4976,0;.866,-3.5,0;3.467,1.995,0;2.5981,-3.5,0;.866,-2.5,0;1.735,2.0001,0;.866,-1.5,0;1.7321,-4,0;-.866,-1.5,0;-1.7379,3.0001,0;2.5966,.4976,0;0,-4,0;-2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;2.8481,-3.933,0;2.3481,-3.067,0;3.0311,-3.25,0;.366,-2.5,0;1.366,-2.5,0;1.7365,2.5001,0;1.299,-1.25,0;1.7321,-4.5,0;-3.0333,1.7463,0;
Duplicates	DB13701
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13701.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13701.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13701.sdf