CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188473 (102778)

Formula C₇H₄IO₂

MW 247.01

InChIKey GHICCUXQJBDNRN-IPNZEUASNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 1.9894

PSA 37.3

MR 46.1183

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.97882

PM7_Total_Energy_ev -1729.46926

PM7_Electronic_Energy_ev -7290.51421

PM7_Dipole_Debye 18.11268

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -5.149

PM7_LUMO_Energy_ev 2.903

PM7_COSMO_Area_square_ang 181.61

PM7_COSMO_Volue_cubic_ang 182.34

PM7_Electron_Affinity_ev -2.903

PM7_Ionization_Energy_ev 5.149

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -1.123

PM7_Electronigativity_ev 1.123

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 0.1566230750124193

OPENEYE_Name 4-iodobenzoate

SMILES c1cc(ccc1C(=O)[O-])I

Canonical_SMILES OC(=O)c1ccc(cc1)I

InChI 1/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4IO2/q-1

InChI_3D 1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:14nCCCCCCCO-OIHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI188473

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188473.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188473.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188473.sdf

Formula	C₇H₄IO₂
MW	247.01
InChIKey	GHICCUXQJBDNRN-IPNZEUASNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	1.9894
PSA	37.3
MR	46.1183
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.97882
PM7_Total_Energy_ev	-1729.46926
PM7_Electronic_Energy_ev	-7290.51421
PM7_Dipole_Debye	18.11268
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-5.149
PM7_LUMO_Energy_ev	2.903
PM7_COSMO_Area_square_ang	181.61
PM7_COSMO_Volue_cubic_ang	182.34
PM7_Electron_Affinity_ev	-2.903
PM7_Ionization_Energy_ev	5.149
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-1.123
PM7_Electronigativity_ev	1.123
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	0.1566230750124193
OPENEYE_Name	4-iodobenzoate
SMILES	c1cc(ccc1C(=O)[O-])I
Canonical_SMILES	OC(=O)c1ccc(cc1)I
InChI	1/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4IO2/q-1
InChI_3D	1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9/E:(1,2)(3,4)(9,10)/F:m/E:m/rA:14nCCCCCCCO-OIHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI188473
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188473.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188473.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188473.sdf