CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191922_s0 (105640)

Formula C₄H₆BrIO₂

MW 292.9

InChIKey CVMRTPHUCUFKLQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

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 2.28

logP 1.7055

PSA 26.3

MR 43.46

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.81919

PM7_Total_Energy_ev -1608.60445

PM7_Electronic_Energy_ev -6468.06258

PM7_Dipole_Debye 3.01389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 185.91

PM7_COSMO_Volue_cubic_ang 185.74

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -4.9075

PM7_Electronigativity_ev 4.9075

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 2.753350434434663

OPENEYE_Name ethyl (2~{R})-2-bromo-2-iodo-acetate

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

Canonical_SMILES CCOC(=O)[C@@H](I)Br

InChI 1/C4H6BrIO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3

InChI_3D 1S/C4H6BrIO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3/t3-/m1/s1

AuxInfo 1/0/N:2,3,4,1,7,8,5,6/rA:14cCCCCOOBrIHHHHHH/rB:;s2;s1;d1;s1s3;s4;s4;s2;s2;s2;s3;s3;s4;/rC:;-2.5,.866,0;-1.5,.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.75,-1.299,0;

Duplicates ChEBI191922_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191922_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191922_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191922_s0.sdf

Formula	C₄H₆BrIO₂
MW	292.9
InChIKey	CVMRTPHUCUFKLQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
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	2.28
logP	1.7055
PSA	26.3
MR	43.46
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.81919
PM7_Total_Energy_ev	-1608.60445
PM7_Electronic_Energy_ev	-6468.06258
PM7_Dipole_Debye	3.01389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	185.91
PM7_COSMO_Volue_cubic_ang	185.74
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-4.9075
PM7_Electronigativity_ev	4.9075
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	2.753350434434663
OPENEYE_Name	ethyl (2~{R})-2-bromo-2-iodo-acetate
SMILES	C(=O)(C(Br)I)OCC
Canonical_SMILES	CCOC(=O)[C@@H](I)Br
InChI	1/C4H6BrIO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
InChI_3D	1S/C4H6BrIO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3/t3-/m1/s1
AuxInfo	1/0/N:2,3,4,1,7,8,5,6/rA:14cCCCCOOBrIHHHHHH/rB:;s2;s1;d1;s1s3;s4;s4;s2;s2;s2;s3;s3;s4;/rC:;-2.5,.866,0;-1.5,.866,0;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.75,-1.299,0;
Duplicates	ChEBI191922_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191922_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191922_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191922_s0.sdf