CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09366 (8975)

Formula C₁₀H₁₁I₂NO₃

MW 447.01

InChIKey ROSXARVHJNYYDO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.0107

PSA 48.3

MR 77.911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.77532

PM7_Total_Energy_ev -2894.75355

PM7_Electronic_Energy_ev -16442.25618

PM7_Dipole_Debye 10.14876

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.298

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 299.19

PM7_COSMO_Volue_cubic_ang 317.62

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 8.298

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 2.5296327479338845

OPENEYE_Name propyl 2-(3,5-diiodo-4-oxo-1-pyridyl)acetate

SMILES c1c(c(=O)c(cn1CC(=O)OCCC)I)I

Canonical_SMILES CCCOC(=O)Cn1cc(I)c(=O)c(c1)I

InChI 1/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3

InChI_3D 1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3

AuxInfo 1/0/N:7,9,10,1,2,8,3,4,6,5,15,16,11,13,12,14/E:(4,5)(7,8)(11,12)/rA:27nCCCCCCCCCCNOOOIIHHHHHHHHHHH/rB:;d1;d2;s3s4;;;s6;s7;s9;s1s2s8;d5;d6;s6s10;s3;s4;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,4.0104,0;-3.4641,3.0104,0;0,3.0104,0;-2.5981,3.5104,0;-1.7321,4.0104,0;0,2.0104,0;0,-1,0;.866,4.5104,0;-.866,4.5104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,3.4434,0;-3.2141,2.5774,0;-3.8971,2.7604,0;.5,3.0104,0;-.5,3.0104,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-1.4821,3.5774,0;-1.9821,4.4434,0;

Duplicates DB09366

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09366.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09366.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09366.sdf

Formula	C₁₀H₁₁I₂NO₃
MW	447.01
InChIKey	ROSXARVHJNYYDO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.0107
PSA	48.3
MR	77.911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.77532
PM7_Total_Energy_ev	-2894.75355
PM7_Electronic_Energy_ev	-16442.25618
PM7_Dipole_Debye	10.14876
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.298
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	299.19
PM7_COSMO_Volue_cubic_ang	317.62
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	8.298
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	2.5296327479338845
OPENEYE_Name	propyl 2-(3,5-diiodo-4-oxo-1-pyridyl)acetate
SMILES	c1c(c(=O)c(cn1CC(=O)OCCC)I)I
Canonical_SMILES	CCCOC(=O)Cn1cc(I)c(=O)c(c1)I
InChI	1/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3
InChI_3D	1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3
AuxInfo	1/0/N:7,9,10,1,2,8,3,4,6,5,15,16,11,13,12,14/E:(4,5)(7,8)(11,12)/rA:27nCCCCCCCCCCNOOOIIHHHHHHHHHHH/rB:;d1;d2;s3s4;;;s6;s7;s9;s1s2s8;d5;d6;s6s10;s3;s4;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,4.0104,0;-3.4641,3.0104,0;0,3.0104,0;-2.5981,3.5104,0;-1.7321,4.0104,0;0,2.0104,0;0,-1,0;.866,4.5104,0;-.866,4.5104,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7141,3.4434,0;-3.2141,2.5774,0;-3.8971,2.7604,0;.5,3.0104,0;-.5,3.0104,0;-2.3481,3.0774,0;-2.8481,3.9434,0;-1.4821,3.5774,0;-1.9821,4.4434,0;
Duplicates	DB09366
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09366.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09366.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09366.sdf