CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184490 (99200)

Formula C₃H₃Br₂IO

MW 341.77

InChIKey UDPFVNCNMONXIZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 7

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 2.55

logP 2.1064

PSA 17.07

MR 45.438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.49408

PM7_Total_Energy_ev -1372.23909

PM7_Electronic_Energy_ev -4946.62468

PM7_Dipole_Debye 2.99276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 176.3

PM7_COSMO_Volue_cubic_ang 184.27

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 3.2646138534081413

OPENEYE_Name 1,1-dibromo-3-iodo-propan-2-one

SMILES C(=O)(CI)C(Br)Br

Canonical_SMILES ICC(=O)C(Br)Br

InChI 1/C3H3Br2IO/c4-3(5)2(7)1-6/h3H,1H2

InChI_3D 1S/C3H3Br2IO/c4-3(5)2(7)1-6/h3H,1H2

AuxInfo 1/0/N:2,1,3,5,6,7,4/E:(4,5)/rA:10nCCCOBrBrIHHH/rB:s1;s1;d1;s3;s3;s2;s2;s2;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.366,.366,0;.366,1.366,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-.75,1.299,0;

Duplicates ChEBI184490

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184490.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184490.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184490.sdf

Formula	C₃H₃Br₂IO
MW	341.77
InChIKey	UDPFVNCNMONXIZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	7
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	2.55
logP	2.1064
PSA	17.07
MR	45.438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.49408
PM7_Total_Energy_ev	-1372.23909
PM7_Electronic_Energy_ev	-4946.62468
PM7_Dipole_Debye	2.99276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	176.3
PM7_COSMO_Volue_cubic_ang	184.27
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	3.2646138534081413
OPENEYE_Name	1,1-dibromo-3-iodo-propan-2-one
SMILES	C(=O)(CI)C(Br)Br
Canonical_SMILES	ICC(=O)C(Br)Br
InChI	1/C3H3Br2IO/c4-3(5)2(7)1-6/h3H,1H2
InChI_3D	1S/C3H3Br2IO/c4-3(5)2(7)1-6/h3H,1H2
AuxInfo	1/0/N:2,1,3,5,6,7,4/E:(4,5)/rA:10nCCCOBrBrIHHH/rB:s1;s1;d1;s3;s3;s2;s2;s2;s3;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.366,.366,0;.366,1.366,0;-1,-1.7321,0;-.933,-.616,0;-.067,-1.116,0;-.75,1.299,0;
Duplicates	ChEBI184490
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184490.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184490.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184490.sdf