CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13428 (11174)

Formula C₁₆H₁₃I₃N₂O₃

MW 662

InChIKey FJYJNLIEGUTPIJ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.55

logP 4.7853

PSA 83.63

MR 119.499

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.73545

PM7_Total_Energy_ev -4068.74237

PM7_Electronic_Energy_ev -30078.88277

PM7_Dipole_Debye 2.72968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 373.03

PM7_COSMO_Volue_cubic_ang 457.45

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 3.128741214057508

OPENEYE_Name 3-(~{N}-(3-amino-2,4,6-triiodo-benzoyl)anilino)propanoic acid

SMILES c1ccc(cc1)N(C(=O)c2c(cc(c(c2I)N)I)I)CCC(=O)O

Canonical_SMILES OC(=O)CCN(C(=O)c1c(I)cc(c(c1I)N)I)c1ccccc1

InChI 1/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)/f/h22H

InChI_3D 1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,15,16,6,8,10,11,14,7,12,9,13,22,23,24,17,18,20,21,19/E:(2,3)(4,5)(22,23)/F:1,2,3,4,5,15,16,6,8,10,11,14,7,12,9,13,22,23,24,17,18,21,20,19/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCCCNNOOOIIIHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s7;;s14;s15;s9;s8s13s16;d13;d14;s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.006,6.7605,0;.866,5.2604,0;0,2.0104,0;1.7291,6.7655,0;-.006,5.7604,0;.8571,7.2655,0;1.738,5.7604,0;.866,3.5104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;2.5921,7.2706,0;0,3.0104,0;1.7321,3.0104,0;-2.5981,5.5104,0;-3.4641,4.0104,0;-.8713,5.2591,0;.8527,8.2655,0;2.6055,5.263,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4398,7.0092,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;3.0266,7.0232,0;2.5892,7.7706,0;-3.8971,4.2604,0;

Duplicates DB13428

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13428.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13428.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13428.sdf

Formula	C₁₆H₁₃I₃N₂O₃
MW	662
InChIKey	FJYJNLIEGUTPIJ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.55
logP	4.7853
PSA	83.63
MR	119.499
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.73545
PM7_Total_Energy_ev	-4068.74237
PM7_Electronic_Energy_ev	-30078.88277
PM7_Dipole_Debye	2.72968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	373.03
PM7_COSMO_Volue_cubic_ang	457.45
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	3.128741214057508
OPENEYE_Name	3-(~{N}-(3-amino-2,4,6-triiodo-benzoyl)anilino)propanoic acid
SMILES	c1ccc(cc1)N(C(=O)c2c(cc(c(c2I)N)I)I)CCC(=O)O
Canonical_SMILES	OC(=O)CCN(C(=O)c1c(I)cc(c(c1I)N)I)c1ccccc1
InChI	1/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)/f/h22H
InChI_3D	1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,15,16,6,8,10,11,14,7,12,9,13,22,23,24,17,18,20,21,19/E:(2,3)(4,5)(22,23)/F:1,2,3,4,5,15,16,6,8,10,11,14,7,12,9,13,22,23,24,17,18,21,20,19/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCCCNNOOOIIIHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s7;s6d9;d7s9;s7;;s14;s15;s9;s8s13s16;d13;d14;s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.006,6.7605,0;.866,5.2604,0;0,2.0104,0;1.7291,6.7655,0;-.006,5.7604,0;.8571,7.2655,0;1.738,5.7604,0;.866,3.5104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;2.5921,7.2706,0;0,3.0104,0;1.7321,3.0104,0;-2.5981,5.5104,0;-3.4641,4.0104,0;-.8713,5.2591,0;.8527,8.2655,0;2.6055,5.263,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4398,7.0092,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;3.0266,7.0232,0;2.5892,7.7706,0;-3.8971,4.2604,0;
Duplicates	DB13428
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13428.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13428.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13428.sdf