CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13568_m1 (11330)

Formula C₇H₅I₂NO₃

MW 404.93

InChIKey PVBALTLWZVEAIO-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.1421

PSA 59.3

MR 63.9768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.7961

PM7_Total_Energy_ev -2445.1367

PM7_Electronic_Energy_ev -11943.82962

PM7_Dipole_Debye 8.71066

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.399

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 237.91

PM7_COSMO_Volue_cubic_ang 253.89

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.399

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 2.662192345023942

OPENEYE_Name 2-(3,5-diiodo-4-oxo-1-pyridyl)acetic acid

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

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

InChI 1/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)

AuxInfo 1/1/N:1,2,7,3,4,6,5,12,13,8,10,11,9/E:(1,2)(4,5)(8,9)(11,12)/F:1,2,7,3,4,6,5,12,13,8,11,10,9/E:(1,2)(4,5)(8,9)/rA:18nCCCCCCCNOOOIIHHHHH/rB:;d1;d2;s3s4;;s6;s1s2s7;d5;d6;s6;s3;s4;s1;s2;s7;s7;s11;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,4.0104,0;0,3.0104,0;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;.5,3.0104,0;-.5,3.0104,0;-.866,5.0104,0;

Duplicates DB13568_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m1.sdf

Formula	C₇H₅I₂NO₃
MW	404.93
InChIKey	PVBALTLWZVEAIO-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.1421
PSA	59.3
MR	63.9768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.7961
PM7_Total_Energy_ev	-2445.1367
PM7_Electronic_Energy_ev	-11943.82962
PM7_Dipole_Debye	8.71066
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.399
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	237.91
PM7_COSMO_Volue_cubic_ang	253.89
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.399
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	2.662192345023942
OPENEYE_Name	2-(3,5-diiodo-4-oxo-1-pyridyl)acetic acid
SMILES	c1c(c(=O)c(cn1CC(=O)O)I)I
Canonical_SMILES	OC(=O)Cn1cc(I)c(=O)c(c1)I
InChI	1/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H5I2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)
AuxInfo	1/1/N:1,2,7,3,4,6,5,12,13,8,10,11,9/E:(1,2)(4,5)(8,9)(11,12)/F:1,2,7,3,4,6,5,12,13,8,11,10,9/E:(1,2)(4,5)(8,9)/rA:18nCCCCCCCNOOOIIHHHHH/rB:;d1;d2;s3s4;;s6;s1s2s7;d5;d6;s6;s3;s4;s1;s2;s7;s7;s11;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,4.0104,0;0,3.0104,0;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;.5,3.0104,0;-.5,3.0104,0;-.866,5.0104,0;
Duplicates	DB13568_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13568_m1.sdf