CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184707 (99404)

Formula C₃H₄Br₂O

MW 215.87

InChIKey ZABBFAHZPHMIJC-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 1

Unbranched_Chain 1

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 1.69

logP 1.6913

PSA 17.07

MR 32.475

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.8343

PM7_Total_Energy_ev -1162.57824

PM7_Electronic_Energy_ev -4005.75569

PM7_Dipole_Debye 3.6595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.371

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 147.3

PM7_COSMO_Volue_cubic_ang 143.97

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 10.371

PM7_Energy_Gap_ev 9.669

PM7_Global_Hardness_ev 4.8345

PM7_Global_Softness_ev 0.2068466232288758

PM7_Chemical_Potential_ev -5.5365

PM7_Electronigativity_ev 5.5365

PM7_Back_Donation_Energy_ev -1.208625

PM7_Electrophilicity_ev 3.1702174216568415

OPENEYE_Name 1,1-dibromopropan-2-one

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

Canonical_SMILES BrC(C(=O)C)Br

InChI 1/C3H4Br2O/c1-2(6)3(4)5/h3H,1H3

InChI_3D 1S/C3H4Br2O/c1-2(6)3(4)5/h3H,1H3

AuxInfo 1/0/N:2,1,3,5,6,4/E:(4,5)/rA:10nCCCOBrBrHHHH/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;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.75,1.299,0;

Duplicates ChEBI184707

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184707.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184707.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184707.sdf

Formula	C₃H₄Br₂O
MW	215.87
InChIKey	ZABBFAHZPHMIJC-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	1
Unbranched_Chain	1
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	1.69
logP	1.6913
PSA	17.07
MR	32.475
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.8343
PM7_Total_Energy_ev	-1162.57824
PM7_Electronic_Energy_ev	-4005.75569
PM7_Dipole_Debye	3.6595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.371
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	147.3
PM7_COSMO_Volue_cubic_ang	143.97
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	10.371
PM7_Energy_Gap_ev	9.669
PM7_Global_Hardness_ev	4.8345
PM7_Global_Softness_ev	0.2068466232288758
PM7_Chemical_Potential_ev	-5.5365
PM7_Electronigativity_ev	5.5365
PM7_Back_Donation_Energy_ev	-1.208625
PM7_Electrophilicity_ev	3.1702174216568415
OPENEYE_Name	1,1-dibromopropan-2-one
SMILES	C(=O)(C)C(Br)Br
Canonical_SMILES	BrC(C(=O)C)Br
InChI	1/C3H4Br2O/c1-2(6)3(4)5/h3H,1H3
InChI_3D	1S/C3H4Br2O/c1-2(6)3(4)5/h3H,1H3
AuxInfo	1/0/N:2,1,3,5,6,4/E:(4,5)/rA:10nCCCOBrBrHHHH/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;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.75,1.299,0;
Duplicates	ChEBI184707
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184707.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184707.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184707.sdf