CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03660_p0 (3945)

Formula C₉H₁₀INO₂

MW 291.09

InChIKey PZNQZSRPDOEBMS-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP 1.9459

PSA 63.32

MR 58.2182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.40703

PM7_Total_Energy_ev -2240.755

PM7_Electronic_Energy_ev -12035.15817

PM7_Dipole_Debye 2.50575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.483

PM7_COSMO_Area_square_ang 229.6

PM7_COSMO_Volue_cubic_ang 249.37

PM7_Electron_Affinity_ev 0.483

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -4.687

PM7_Electronigativity_ev 4.687

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 2.612746075166508

OPENEYE_Name (2~{S})-2-amino-3-(4-iodophenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N)I

Canonical_SMILES N[C@H](C(=O)O)Cc1ccc(cc1)I

InChI 1/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,13,10,11,12/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,5,6,9,7,13,10,12,11/E:(1,2)(3,4)/rA:23cCCCCCCCCCNOOIHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;

Duplicates DB03660_p0;DB04713_p0;DB17137_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03660_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03660_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03660_p0.sdf

Formula	C₉H₁₀INO₂
MW	291.09
InChIKey	PZNQZSRPDOEBMS-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	1.9459
PSA	63.32
MR	58.2182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.40703
PM7_Total_Energy_ev	-2240.755
PM7_Electronic_Energy_ev	-12035.15817
PM7_Dipole_Debye	2.50575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.483
PM7_COSMO_Area_square_ang	229.6
PM7_COSMO_Volue_cubic_ang	249.37
PM7_Electron_Affinity_ev	0.483
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-4.687
PM7_Electronigativity_ev	4.687
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	2.612746075166508
OPENEYE_Name	(2~{S})-2-amino-3-(4-iodophenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)I
Canonical_SMILES	N[C@H](C(=O)O)Cc1ccc(cc1)I
InChI	1/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,13,10,11,12/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,5,6,9,7,13,10,12,11/E:(1,2)(3,4)/rA:23cCCCCCCCCCNOOIHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;s9;d7;s7;s6;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;
Duplicates	DB03660_p0;DB04713_p0;DB17137_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03660_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03660_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03660_p0.sdf