CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02662 (2941)

Formula C₉H₆INO₅

MW 335.05

InChIKey SHSWHSQPJKMCPN-NLRSHAIYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.0855

PSA 103.7

MR 62.2028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.89838

PM7_Total_Energy_ev -3072.68623

PM7_Electronic_Energy_ev -16450.28604

PM7_Dipole_Debye 2.40537

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 245.6

PM7_COSMO_Volue_cubic_ang 258.39

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -5.343

PM7_Electronigativity_ev 5.343

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 3.81755135062851

OPENEYE_Name 5-iodo-2-(oxaloamino)benzoic acid

SMILES c1cc(cc(c1NC(=O)C(=O)O)C(=O)O)I

Canonical_SMILES Ic1ccc(c(c1)C(=O)O)NC(=O)C(=O)O

InChI 1/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H

InChI_3D 1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)

AuxInfo 1/1/N:2,1,3,6,4,5,8,7,9,16,10,12,11,14,13,15/E:(13,14)(15,16)/F:2,1,3,6,4,5,8,7,9,16,10,12,14,11,15,13/rA:22nCCCCCCCCCNOOOOOIHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;s5s8;d7;d8;d9;s7;s9;s6;s1;s2;s3;s10;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;-.866,-1.5,0;-.866,-2.5,0;0,-1,0;1.7313,-1.0038,0;-1.7321,-1,0;0,-3,0;2.5995,.495,0;-1.7321,-3,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;3.0322,.2444,0;-1.7321,-3.5,0;

Duplicates DB02662

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02662.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02662.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02662.sdf

Formula	C₉H₆INO₅
MW	335.05
InChIKey	SHSWHSQPJKMCPN-NLRSHAIYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.0855
PSA	103.7
MR	62.2028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.89838
PM7_Total_Energy_ev	-3072.68623
PM7_Electronic_Energy_ev	-16450.28604
PM7_Dipole_Debye	2.40537
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	245.6
PM7_COSMO_Volue_cubic_ang	258.39
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-5.343
PM7_Electronigativity_ev	5.343
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	3.81755135062851
OPENEYE_Name	5-iodo-2-(oxaloamino)benzoic acid
SMILES	c1cc(cc(c1NC(=O)C(=O)O)C(=O)O)I
Canonical_SMILES	Ic1ccc(c(c1)C(=O)O)NC(=O)C(=O)O
InChI	1/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)/f/h11,13,15H
InChI_3D	1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)
AuxInfo	1/1/N:2,1,3,6,4,5,8,7,9,16,10,12,11,14,13,15/E:(13,14)(15,16)/F:2,1,3,6,4,5,8,7,9,16,10,12,14,11,15,13/rA:22nCCCCCCCCCNOOOOOIHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s8;s5s8;d7;d8;d9;s7;s9;s6;s1;s2;s3;s10;s14;s15;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;-.866,-1.5,0;-.866,-2.5,0;0,-1,0;1.7313,-1.0038,0;-1.7321,-1,0;0,-3,0;2.5995,.495,0;-1.7321,-3,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;3.0322,.2444,0;-1.7321,-3.5,0;
Duplicates	DB02662
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02662.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02662.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02662.sdf