CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187432 (101855)

Formula C₅H₇IO₂

MW 226.01

InChIKey AELYFQSZXFFNGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

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 1.74

logP 1.4982

PSA 26.3

MR 39.923

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.5499

PM7_Total_Energy_ev -1522.2643

PM7_Electronic_Energy_ev -6075.57589

PM7_Dipole_Debye 1.85765

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 180.06

PM7_COSMO_Volue_cubic_ang 170.8

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.46

PM7_Global_Hardness_ev 4.23

PM7_Global_Softness_ev 0.2364066193853428

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -1.0575

PM7_Electrophilicity_ev 2.949175531914894

OPENEYE_Name ethyl (~{E})-3-iodoprop-2-enoate

SMILES C(=CI)C(=O)OCC

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

InChI 1/C5H7IO2/c1-2-8-5(7)3-4-6/h3-4H,2H2,1H3

InChI_3D 1S/C5H7IO2/c1-2-8-5(7)3-4-6/h3-4H,2H2,1H3/b4-3+

AuxInfo 1/0/N:4,5,1,2,3,8,6,7/rA:15nCCCCCOOIHHHHHHH/rB:w1;s1;;s4;d3;s3s5;s2;s1;s2;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;.5,0,0;-1,-.866,0;-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 ChEBI187432

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187432.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187432.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187432.sdf

Formula	C₅H₇IO₂
MW	226.01
InChIKey	AELYFQSZXFFNGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
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	1.74
logP	1.4982
PSA	26.3
MR	39.923
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.5499
PM7_Total_Energy_ev	-1522.2643
PM7_Electronic_Energy_ev	-6075.57589
PM7_Dipole_Debye	1.85765
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	180.06
PM7_COSMO_Volue_cubic_ang	170.8
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.46
PM7_Global_Hardness_ev	4.23
PM7_Global_Softness_ev	0.2364066193853428
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-1.0575
PM7_Electrophilicity_ev	2.949175531914894
OPENEYE_Name	ethyl (~{E})-3-iodoprop-2-enoate
SMILES	C(=CI)C(=O)OCC
Canonical_SMILES	CCOC(=O)/C=C/I
InChI	1/C5H7IO2/c1-2-8-5(7)3-4-6/h3-4H,2H2,1H3
InChI_3D	1S/C5H7IO2/c1-2-8-5(7)3-4-6/h3-4H,2H2,1H3/b4-3+
AuxInfo	1/0/N:4,5,1,2,3,8,6,7/rA:15nCCCCCOOIHHHHHHH/rB:w1;s1;;s4;d3;s3s5;s2;s1;s2;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;.5,0,0;-1,-.866,0;-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	ChEBI187432
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187432.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187432.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187432.sdf