CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03002 (3286)

Formula C₆H₅IO

MW 220.01

InChIKey VSMDINRNYYEDRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -4.79549

PM7_Total_Energy_ev -1322.85898

PM7_Electronic_Energy_ev -5338.22399

PM7_Dipole_Debye 2.26038

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 161.25

PM7_COSMO_Volue_cubic_ang 158.3

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.58

PM7_Electronigativity_ev 4.58

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.5199903892359443

OPENEYE_Name 4-iodophenol

SMILES c1cc(ccc1O)I

Canonical_SMILES Oc1ccc(cc1)I

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

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

AuxInfo 1/0/N:3,4,1,2,6,5,8,7/E:(1,2)(3,4)/rA:13nCCCCCCOIHHHHH/rB:;d1;s2;s1d2;s3d4;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;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;

Duplicates DB03002

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03002.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03002.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03002.sdf

Formula	C₆H₅IO
MW	220.01
InChIKey	VSMDINRNYYEDRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-4.79549
PM7_Total_Energy_ev	-1322.85898
PM7_Electronic_Energy_ev	-5338.22399
PM7_Dipole_Debye	2.26038
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	161.25
PM7_COSMO_Volue_cubic_ang	158.3
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.58
PM7_Electronigativity_ev	4.58
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.5199903892359443
OPENEYE_Name	4-iodophenol
SMILES	c1cc(ccc1O)I
Canonical_SMILES	Oc1ccc(cc1)I
InChI	1/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChI_3D	1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H
AuxInfo	1/0/N:3,4,1,2,6,5,8,7/E:(1,2)(3,4)/rA:13nCCCCCCOIHHHHH/rB:;d1;s2;s1d2;s3d4;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;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;
Duplicates	DB03002
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03002.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03002.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03002.sdf