CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191061 (2533335)

Formula C₇H₄INO

MW 245.02

InChIKey BYGYGEQVXOGYFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 2.4324

PSA 26.03

MR 46.726

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.01104

PM7_Total_Energy_ev -1616.98555

PM7_Electronic_Energy_ev -7254.85944

PM7_Dipole_Debye 2.01807

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 178.61

PM7_COSMO_Volue_cubic_ang 178.61

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -4.936

PM7_Electronigativity_ev 4.936

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 2.937556788039547

OPENEYE_Name 2-iodo-1,3-benzoxazole

SMILES c1ccc2c(c1)nc(o2)I

Canonical_SMILES Ic1nc2c(o1)cccc2

InChI 1/C7H4INO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H

InChI_3D 1S/C7H4INO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,9/rA:14nCCCCCCCNOIHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s6s7;s7;s1;s2;s3;s4;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;

Duplicates CHEMBL5191061

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191061.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191061.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191061.sdf

Formula	C₇H₄INO
MW	245.02
InChIKey	BYGYGEQVXOGYFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	2.4324
PSA	26.03
MR	46.726
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.01104
PM7_Total_Energy_ev	-1616.98555
PM7_Electronic_Energy_ev	-7254.85944
PM7_Dipole_Debye	2.01807
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	178.61
PM7_COSMO_Volue_cubic_ang	178.61
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-4.936
PM7_Electronigativity_ev	4.936
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	2.937556788039547
OPENEYE_Name	2-iodo-1,3-benzoxazole
SMILES	c1ccc2c(c1)nc(o2)I
Canonical_SMILES	Ic1nc2c(o1)cccc2
InChI	1/C7H4INO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
InChI_3D	1S/C7H4INO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,9/rA:14nCCCCCCCNOIHHHH/rB:d1;s1;s2;d3;d4s5;;s5d7;s6s7;s7;s1;s2;s3;s4;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;2.6938,1.3169,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;
Duplicates	CHEMBL5191061
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191061.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191061.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191061.sdf