CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34044_s0 (10631)

Formula C₃H₅Br₂Cl

MW 236.33

InChIKey WBEJYOJJBDISQU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.3836

PSA 0

MR 37.071

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.9297

PM7_Total_Energy_ev -1148.1456

PM7_Electronic_Energy_ev -4157.79517

PM7_Dipole_Debye 2.67968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.426

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 159.11

PM7_COSMO_Volue_cubic_ang 161.09

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 10.426

PM7_Energy_Gap_ev 10.247

PM7_Global_Hardness_ev 5.1235

PM7_Global_Softness_ev 0.19517907680296673

PM7_Chemical_Potential_ev -5.3025

PM7_Electronigativity_ev 5.3025

PM7_Back_Donation_Energy_ev -1.280875

PM7_Electrophilicity_ev 2.743876866399922

OPENEYE_Name (2~{R})-1,2-dibromo-3-chloro-propane

SMILES C(C(CBr)Br)Cl

Canonical_SMILES ClC[C@H](CBr)Br

InChI 1/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2

InChI_3D 1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2/t3-/m0/s1

AuxInfo 1/0/N:2,1,3,5,6,4/rA:11cCCCClBrBrHHHHH/rB:;s1s2;s1;s2;s3;s1;s1;s2;s2;s3;/rC:;0,-2,0;0,-1,0;0,1,0;0,-3,0;1,-1,0;.5,0,0;-.5,0,0;-.5,-2,0;.5,-2,0;-.5,-1,0;

Duplicates ChEBI34044_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34044_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34044_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34044_s0.sdf

Formula	C₃H₅Br₂Cl
MW	236.33
InChIKey	WBEJYOJJBDISQU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.3836
PSA	0
MR	37.071
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.9297
PM7_Total_Energy_ev	-1148.1456
PM7_Electronic_Energy_ev	-4157.79517
PM7_Dipole_Debye	2.67968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.426
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	159.11
PM7_COSMO_Volue_cubic_ang	161.09
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	10.426
PM7_Energy_Gap_ev	10.247
PM7_Global_Hardness_ev	5.1235
PM7_Global_Softness_ev	0.19517907680296673
PM7_Chemical_Potential_ev	-5.3025
PM7_Electronigativity_ev	5.3025
PM7_Back_Donation_Energy_ev	-1.280875
PM7_Electrophilicity_ev	2.743876866399922
OPENEYE_Name	(2~{R})-1,2-dibromo-3-chloro-propane
SMILES	C(C(CBr)Br)Cl
Canonical_SMILES	ClC[C@H](CBr)Br
InChI	1/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2
InChI_3D	1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2/t3-/m0/s1
AuxInfo	1/0/N:2,1,3,5,6,4/rA:11cCCCClBrBrHHHHH/rB:;s1s2;s1;s2;s3;s1;s1;s2;s2;s3;/rC:;0,-2,0;0,-1,0;0,1,0;0,-3,0;1,-1,0;.5,0,0;-.5,0,0;-.5,-2,0;.5,-2,0;-.5,-1,0;
Duplicates	ChEBI34044_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34044_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34044_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34044_s0.sdf