CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179069 (95120)

Formula C₃H₄BrIO

MW 262.87

InChIKey YMHCIXGATYNJNH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 1.3854

PSA 17.07

MR 37.568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.49642

PM7_Total_Energy_ev -1163.56668

PM7_Electronic_Energy_ev -3942.2438

PM7_Dipole_Debye 2.21445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 156.1

PM7_COSMO_Volue_cubic_ang 154.22

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 3.00310563092036

OPENEYE_Name 1-bromo-3-iodo-propan-2-one

SMILES C(=O)(CBr)CI

Canonical_SMILES BrCC(=O)CI

InChI 1/C3H4BrIO/c4-1-3(6)2-5/h1-2H2

InChI_3D 1S/C3H4BrIO/c4-1-3(6)2-5/h1-2H2

AuxInfo 1/0/N:2,3,1,5,6,4/rA:10nCCCOBrIHHHH/rB:s1;s1;d1;s2;s3;s2;s2;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-1,1.7321,0;-.933,-.616,0;-.067,-1.116,0;-.067,1.116,0;-.933,.616,0;

Duplicates ChEBI179069

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179069.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179069.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179069.sdf

Formula	C₃H₄BrIO
MW	262.87
InChIKey	YMHCIXGATYNJNH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	1.3854
PSA	17.07
MR	37.568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.49642
PM7_Total_Energy_ev	-1163.56668
PM7_Electronic_Energy_ev	-3942.2438
PM7_Dipole_Debye	2.21445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	156.1
PM7_COSMO_Volue_cubic_ang	154.22
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	3.00310563092036
OPENEYE_Name	1-bromo-3-iodo-propan-2-one
SMILES	C(=O)(CBr)CI
Canonical_SMILES	BrCC(=O)CI
InChI	1/C3H4BrIO/c4-1-3(6)2-5/h1-2H2
InChI_3D	1S/C3H4BrIO/c4-1-3(6)2-5/h1-2H2
AuxInfo	1/0/N:2,3,1,5,6,4/rA:10nCCCOBrIHHHH/rB:s1;s1;d1;s2;s3;s2;s2;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1,-1.7321,0;-1,1.7321,0;-.933,-.616,0;-.067,-1.116,0;-.067,1.116,0;-.933,.616,0;
Duplicates	ChEBI179069
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179069.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179069.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179069.sdf