CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33439 (10562)

Formula C₆H₅IO

MW 220.01

InChIKey FXTKWBZFNQHAAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 1.9968

PSA 20.23

MR 41.182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.89758

PM7_Total_Energy_ev -1322.86179

PM7_Electronic_Energy_ev -5350.06085

PM7_Dipole_Debye 0.85834

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 160.92

PM7_COSMO_Volue_cubic_ang 158.98

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.474

PM7_Global_Hardness_ev 4.237

PM7_Global_Softness_ev 0.23601604909133822

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -1.05925

PM7_Electrophilicity_ev 2.60457918338447

OPENEYE_Name 3-iodophenol

SMILES c1cc(cc(c1)I)O

Canonical_SMILES Oc1cccc(c1)I

InChI 1/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H

InChI_3D 1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H

AuxInfo 1/0/N:1,3,2,4,6,5,8,7/rA:13nCCCCCCOIHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;

Duplicates ChEBI33439

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33439.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33439.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33439.sdf

Formula	C₆H₅IO
MW	220.01
InChIKey	FXTKWBZFNQHAAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	1.9968
PSA	20.23
MR	41.182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.89758
PM7_Total_Energy_ev	-1322.86179
PM7_Electronic_Energy_ev	-5350.06085
PM7_Dipole_Debye	0.85834
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	160.92
PM7_COSMO_Volue_cubic_ang	158.98
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.474
PM7_Global_Hardness_ev	4.237
PM7_Global_Softness_ev	0.23601604909133822
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-1.05925
PM7_Electrophilicity_ev	2.60457918338447
OPENEYE_Name	3-iodophenol
SMILES	c1cc(cc(c1)I)O
Canonical_SMILES	Oc1cccc(c1)I
InChI	1/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChI_3D	1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H
AuxInfo	1/0/N:1,3,2,4,6,5,8,7/rA:13nCCCCCCOIHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;
Duplicates	ChEBI33439
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33439.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33439.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33439.sdf