CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189106 (103356)

Formula C₃H₆BrCl

MW 157.44

InChIKey MFESCIUQSIBMSM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 5

Chiral_Centers 0

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 2.12

logP 2.0102

PSA 0

MR 29.201

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.06826

PM7_Total_Energy_ev -939.29333

PM7_Electronic_Energy_ev -3205.76507

PM7_Dipole_Debye 2.13339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.301

PM7_LUMO_Energy_ev 0.356

PM7_COSMO_Area_square_ang 139.85

PM7_COSMO_Volue_cubic_ang 131.56

PM7_Electron_Affinity_ev -0.356

PM7_Ionization_Energy_ev 10.301

PM7_Energy_Gap_ev 10.657

PM7_Global_Hardness_ev 5.3285

PM7_Global_Softness_ev 0.18767007600638078

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -1.332125

PM7_Electrophilicity_ev 2.3201422773763722

OPENEYE_Name 1-bromo-3-chloro-propane

SMILES C(CCl)CBr

Canonical_SMILES ClCCCBr

InChI 1/C3H6BrCl/c4-2-1-3-5/h1-3H2

InChI_3D 1S/C3H6BrCl/c4-2-1-3-5/h1-3H2

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

Duplicates ChEBI189106

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189106.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189106.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189106.sdf

Formula	C₃H₆BrCl
MW	157.44
InChIKey	MFESCIUQSIBMSM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	5
Chiral_Centers	0
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	2.12
logP	2.0102
PSA	0
MR	29.201
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.06826
PM7_Total_Energy_ev	-939.29333
PM7_Electronic_Energy_ev	-3205.76507
PM7_Dipole_Debye	2.13339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.301
PM7_LUMO_Energy_ev	0.356
PM7_COSMO_Area_square_ang	139.85
PM7_COSMO_Volue_cubic_ang	131.56
PM7_Electron_Affinity_ev	-0.356
PM7_Ionization_Energy_ev	10.301
PM7_Energy_Gap_ev	10.657
PM7_Global_Hardness_ev	5.3285
PM7_Global_Softness_ev	0.18767007600638078
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-1.332125
PM7_Electrophilicity_ev	2.3201422773763722
OPENEYE_Name	1-bromo-3-chloro-propane
SMILES	C(CCl)CBr
Canonical_SMILES	ClCCCBr
InChI	1/C3H6BrCl/c4-2-1-3-5/h1-3H2
InChI_3D	1S/C3H6BrCl/c4-2-1-3-5/h1-3H2
AuxInfo	1/0/N:1,3,2,5,4/rA:11nCCCClBrHHHHHH/rB:s1;s1;s2;s3;s1;s1;s2;s2;s3;s3;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;0,-.5,0;0,.5,0;1,-.5,0;1,.5,0;-1,.5,0;-1,-.5,0;
Duplicates	ChEBI189106
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189106.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189106.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189106.sdf