CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01758_p0 (1990)

Formula C₉H₁₀INO₃

MW 307.09

InChIKey UQTZMGFTRHFAAM-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

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 -1.91

logP 1.6515

PSA 83.55

MR 60.2412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.91992

PM7_Total_Energy_ev -2535.99925

PM7_Electronic_Energy_ev -13853.70504

PM7_Dipole_Debye 4.28678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 237.16

PM7_COSMO_Volue_cubic_ang 258.89

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 2.6233350067759025

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

SMILES c1cc(c(cc1CC(C(=O)O)N)I)O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(c(c1)I)O)N

InChI 1/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/f/h13H

InChI_3D 1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

AuxInfo 1/1/N:1,2,3,8,4,6,9,5,7,14,10,12,11,13/E:(13,14)/F:1,2,3,8,4,6,9,5,7,14,10,12,13,11/rA:24cCCCCCCCCCNOOOIHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;d7;s5;s7;s6;s1;s2;s3;s8;s8;s9;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-1.735,2.0001,0;2.5956,-2.2371,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.8968,-.7569,0;3.4627,-1.5063,0;-2.1673,1.7489,0;2.345,-2.6697,0;

Duplicates DB01758_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01758_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01758_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01758_p0.sdf

Formula	C₉H₁₀INO₃
MW	307.09
InChIKey	UQTZMGFTRHFAAM-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
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	-1.91
logP	1.6515
PSA	83.55
MR	60.2412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.91992
PM7_Total_Energy_ev	-2535.99925
PM7_Electronic_Energy_ev	-13853.70504
PM7_Dipole_Debye	4.28678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	237.16
PM7_COSMO_Volue_cubic_ang	258.89
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	2.6233350067759025
OPENEYE_Name	(2~{S})-2-amino-3-(4-hydroxy-3-iodo-phenyl)propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)N)I)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(c(c1)I)O)N
InChI	1/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/f/h13H
InChI_3D	1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
AuxInfo	1/1/N:1,2,3,8,4,6,9,5,7,14,10,12,11,13/E:(13,14)/F:1,2,3,8,4,6,9,5,7,14,10,12,13,11/rA:24cCCCCCCCCCNOOOIHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7s8;s9;d7;s5;s7;s6;s1;s2;s3;s8;s8;s9;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-1.735,2.0001,0;2.5956,-2.2371,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.8968,-.7569,0;3.4627,-1.5063,0;-2.1673,1.7489,0;2.345,-2.6697,0;
Duplicates	DB01758_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01758_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01758_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01758_p0.sdf