CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16706 (5832)

Formula C₆H₅IO

MW 220.01

InChIKey KQDJTBPASNJQFQ-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 -1.46091

PM7_Total_Energy_ev -1322.71243

PM7_Electronic_Energy_ev -5386.58269

PM7_Dipole_Debye 3.28893

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 159.83

PM7_COSMO_Volue_cubic_ang 158.07

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 8.207

PM7_Global_Hardness_ev 4.1035

PM7_Global_Softness_ev 0.24369440721335445

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -1.025875

PM7_Electrophilicity_ev 2.491039630802973

OPENEYE_Name 2-iodophenol

SMILES c1ccc(c(c1)O)I

Canonical_SMILES Oc1ccccc1I

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

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

AuxInfo 1/0/N:2,1,4,3,6,5,8,7/rA:13nCCCCCCOIHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;

Duplicates ChEBI16706

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16706.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16706.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16706.sdf

Formula	C₆H₅IO
MW	220.01
InChIKey	KQDJTBPASNJQFQ-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	-1.46091
PM7_Total_Energy_ev	-1322.71243
PM7_Electronic_Energy_ev	-5386.58269
PM7_Dipole_Debye	3.28893
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	159.83
PM7_COSMO_Volue_cubic_ang	158.07
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	8.207
PM7_Global_Hardness_ev	4.1035
PM7_Global_Softness_ev	0.24369440721335445
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-1.025875
PM7_Electrophilicity_ev	2.491039630802973
OPENEYE_Name	2-iodophenol
SMILES	c1ccc(c(c1)O)I
Canonical_SMILES	Oc1ccccc1I
InChI	1/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H
InChI_3D	1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H
AuxInfo	1/0/N:2,1,4,3,6,5,8,7/rA:13nCCCCCCOIHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;
Duplicates	ChEBI16706
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16706.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16706.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16706.sdf