CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196636 (2539452)

Formula C₁₁H₈INO₂

MW 313.09

InChIKey SZULKQKLXQZPCZ-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.2095

PSA 42.24

MR 65.6392

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.43441

PM7_Total_Energy_ev -2458.05421

PM7_Electronic_Energy_ev -13416.89367

PM7_Dipole_Debye 5.46487

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 249.62

PM7_COSMO_Volue_cubic_ang 258.97

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 2.9089324490854844

OPENEYE_Name ~{N}-(4-iodophenyl)furan-2-carboxamide

SMILES c1cc(oc1)C(=O)Nc2ccc(cc2)I

Canonical_SMILES Ic1ccc(cc1)NC(=O)c1ccco1

InChI 1/C11H8INO2/c12-8-3-5-9(6-4-8)13-11(14)10-2-1-7-15-10/h1-7H,(H,13,14)/f/h13H

InChI_3D 1S/C11H8INO2/c12-8-3-5-9(6-4-8)13-11(14)10-2-1-7-15-10/h1-7H,(H,13,14)

AuxInfo 1/1/N:1,6,4,5,2,3,7,9,8,10,11,15,12,13,14/E:(3,4)(5,6)/F:m/E:m/rA:23nCCCCCCCCCCCNOOIHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;s8s11;d11;s7s10;s9;s1;s2;s3;s4;s5;s6;s7;s12;/rC:;3.632,3.5235,0;4.1658,1.8727,0;4.5884,3.8328,0;5.1223,2.182,0;1.0015,0,0;-.3065,.9518,0;3.4256,2.545,0;5.3384,3.1636,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;6.2899,3.4713,0;-.2944,-.4041,0;3.2604,3.8581,0;4.0605,1.3839,0;4.6916,4.322,0;5.4924,1.8458,0;1.2949,-.4049,0;-.7821,1.1061,0;2.103,2.5724,0;

Duplicates CHEMBL5196636

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196636.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196636.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196636.sdf

Formula	C₁₁H₈INO₂
MW	313.09
InChIKey	SZULKQKLXQZPCZ-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.2095
PSA	42.24
MR	65.6392
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.43441
PM7_Total_Energy_ev	-2458.05421
PM7_Electronic_Energy_ev	-13416.89367
PM7_Dipole_Debye	5.46487
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	249.62
PM7_COSMO_Volue_cubic_ang	258.97
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	2.9089324490854844
OPENEYE_Name	~{N}-(4-iodophenyl)furan-2-carboxamide
SMILES	c1cc(oc1)C(=O)Nc2ccc(cc2)I
Canonical_SMILES	Ic1ccc(cc1)NC(=O)c1ccco1
InChI	1/C11H8INO2/c12-8-3-5-9(6-4-8)13-11(14)10-2-1-7-15-10/h1-7H,(H,13,14)/f/h13H
InChI_3D	1S/C11H8INO2/c12-8-3-5-9(6-4-8)13-11(14)10-2-1-7-15-10/h1-7H,(H,13,14)
AuxInfo	1/1/N:1,6,4,5,2,3,7,9,8,10,11,15,12,13,14/E:(3,4)(5,6)/F:m/E:m/rA:23nCCCCCCCCCCCNOOIHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;s8s11;d11;s7s10;s9;s1;s2;s3;s4;s5;s6;s7;s12;/rC:;3.632,3.5235,0;4.1658,1.8727,0;4.5884,3.8328,0;5.1223,2.182,0;1.0015,0,0;-.3065,.9518,0;3.4256,2.545,0;5.3384,3.1636,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;3.007,.5893,0;.5008,1.5426,0;6.2899,3.4713,0;-.2944,-.4041,0;3.2604,3.8581,0;4.0605,1.3839,0;4.6916,4.322,0;5.4924,1.8458,0;1.2949,-.4049,0;-.7821,1.1061,0;2.103,2.5724,0;
Duplicates	CHEMBL5196636
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196636.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196636.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196636.sdf