CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03374_p0 (3660)

Formula C₉H₉I₂NO₃

MW 432.98

InChIKey NYPYHUZRZVSYKL-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 2.2561

PSA 83.55

MR 72.9582

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.68481

PM7_Total_Energy_ev -2745.56484

PM7_Electronic_Energy_ev -15333.19608

PM7_Dipole_Debye 3.00652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 265.79

PM7_COSMO_Volue_cubic_ang 297.64

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 2.962540612348178

OPENEYE_Name (2~{S})-2-amino-3-(4-hydroxy-3,5-diiodo-phenyl)propanoic acid

SMILES c1c(cc(c(c1I)O)I)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)N

InChI 1/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/f/h14H

InChI_3D 1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

AuxInfo 1/1/N:1,2,8,3,5,6,9,4,7,14,15,10,12,11,13/E:(1,2)(5,6)(10,11)(14,15)/F:1,2,8,3,5,6,9,4,7,14,15,10,12,13,11/E:(1,2)(5,6)(10,11)/rA:24cCCCCCCCCCNOOOIIHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s7s8;s9;d7;s4;s7;s5;s6;s1;s2;s8;s8;s9;s10;s10;s12;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.0968,-1.3703,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.5956,-2.2371,0;1.735,2.0001,0;-1.0968,-1.3689,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-3.4627,-1.5063,0;-3.8968,-.7569,0;1.7365,2.5001,0;-.8462,-1.8015,0;

Duplicates DB03374_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03374_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03374_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03374_p0.sdf

Formula	C₉H₉I₂NO₃
MW	432.98
InChIKey	NYPYHUZRZVSYKL-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	2.2561
PSA	83.55
MR	72.9582
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.68481
PM7_Total_Energy_ev	-2745.56484
PM7_Electronic_Energy_ev	-15333.19608
PM7_Dipole_Debye	3.00652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	265.79
PM7_COSMO_Volue_cubic_ang	297.64
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	2.962540612348178
OPENEYE_Name	(2~{S})-2-amino-3-(4-hydroxy-3,5-diiodo-phenyl)propanoic acid
SMILES	c1c(cc(c(c1I)O)I)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)N
InChI	1/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/f/h14H
InChI_3D	1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
AuxInfo	1/1/N:1,2,8,3,5,6,9,4,7,14,15,10,12,11,13/E:(1,2)(5,6)(10,11)(14,15)/F:1,2,8,3,5,6,9,4,7,14,15,10,12,13,11/E:(1,2)(5,6)(10,11)/rA:24cCCCCCCCCCNOOOIIHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;s3;s7s8;s9;d7;s4;s7;s5;s6;s1;s2;s8;s8;s9;s10;s10;s12;s13;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.0968,-1.3703,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.5956,-2.2371,0;1.735,2.0001,0;-1.0968,-1.3689,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-3.4627,-1.5063,0;-3.8968,-.7569,0;1.7365,2.5001,0;-.8462,-1.8015,0;
Duplicates	DB03374_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03374_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03374_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03374_p0.sdf