CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187247 (101685)

Formula C₅H₆I₂O₂

MW 351.91

InChIKey ULBLUKDUPXNGMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 3

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 3.34

logP 2.2609

PSA 26.3

MR 52.886

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.02342

PM7_Total_Energy_ev -1731.75754

PM7_Electronic_Energy_ev -7147.88801

PM7_Dipole_Debye 2.27435

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 207.3

PM7_COSMO_Volue_cubic_ang 209.22

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 3.1496111250313206

OPENEYE_Name ethyl 3,3-diiodoprop-2-enoate

SMILES C(=C(I)I)C(=O)OCC

Canonical_SMILES CCOC(=O)C=C(I)I

InChI 1/C5H6I2O2/c1-2-9-5(8)3-4(6)7/h3H,2H2,1H3

InChI_3D 1S/C5H6I2O2/c1-2-9-5(8)3-4(6)7/h3H,2H2,1H3

AuxInfo 1/0/N:4,5,1,2,3,8,9,6,7/E:(6,7)/rA:15nCCCCCOOIIHHHHHH/rB:d1;s1;;s4;d3;s3s5;s2;s2;s1;s4;s4;s4;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,2.5981,0;-2,1.7321,0;0,1.7321,0;-1.5,.866,0;0,-1.7321,0;-1.5,-.866,0;.5,0,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;-2.433,1.4821,0;-1.567,1.9821,0;

Duplicates ChEBI187247

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187247.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187247.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187247.sdf

Formula	C₅H₆I₂O₂
MW	351.91
InChIKey	ULBLUKDUPXNGMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	3
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	3.34
logP	2.2609
PSA	26.3
MR	52.886
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.02342
PM7_Total_Energy_ev	-1731.75754
PM7_Electronic_Energy_ev	-7147.88801
PM7_Dipole_Debye	2.27435
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	207.3
PM7_COSMO_Volue_cubic_ang	209.22
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	3.1496111250313206
OPENEYE_Name	ethyl 3,3-diiodoprop-2-enoate
SMILES	C(=C(I)I)C(=O)OCC
Canonical_SMILES	CCOC(=O)C=C(I)I
InChI	1/C5H6I2O2/c1-2-9-5(8)3-4(6)7/h3H,2H2,1H3
InChI_3D	1S/C5H6I2O2/c1-2-9-5(8)3-4(6)7/h3H,2H2,1H3
AuxInfo	1/0/N:4,5,1,2,3,8,9,6,7/E:(6,7)/rA:15nCCCCCOOIIHHHHHH/rB:d1;s1;;s4;d3;s3s5;s2;s2;s1;s4;s4;s4;s5;s5;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,2.5981,0;-2,1.7321,0;0,1.7321,0;-1.5,.866,0;0,-1.7321,0;-1.5,-.866,0;.5,0,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;-2.433,1.4821,0;-1.567,1.9821,0;
Duplicates	ChEBI187247
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187247.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187247.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187247.sdf