CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101265 (1344)

Formula C₇H₅IO₂

MW 248.02

InChIKey GHICCUXQJBDNRN-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 1.9894

PSA 37.3

MR 46.1183

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.42143

PM7_Total_Energy_ev -1741.25108

PM7_Electronic_Energy_ev -7545.4712

PM7_Dipole_Debye 1.21463

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 183.22

PM7_COSMO_Volue_cubic_ang 184.23

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.2999366658351006

OPENEYE_Name 4-iodobenzoic acid

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)/f/h9H

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:1,2,3,4,5,6,7,10,9,8/E:(1,2)(3,4)/rA:15nCCCCCCCOOIHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s7;s6;s1;s2;s3;s4;s9;/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;.866,-2,0;

Duplicates CHEMBL101265

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101265.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101265.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101265.sdf

Formula	C₇H₅IO₂
MW	248.02
InChIKey	GHICCUXQJBDNRN-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	1.9894
PSA	37.3
MR	46.1183
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.42143
PM7_Total_Energy_ev	-1741.25108
PM7_Electronic_Energy_ev	-7545.4712
PM7_Dipole_Debye	1.21463
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	183.22
PM7_COSMO_Volue_cubic_ang	184.23
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.2999366658351006
OPENEYE_Name	4-iodobenzoic acid
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)/f/h9H
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:1,2,3,4,5,6,7,10,9,8/E:(1,2)(3,4)/rA:15nCCCCCCCOOIHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s7;s6;s1;s2;s3;s4;s9;/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;.866,-2,0;
Duplicates	CHEMBL101265
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101265.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101265.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101265.sdf