CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5699_m2 (2442)

Formula C₃H₆Br₂

MW 201.89

InChIKey VEFLKXRACNJHOV-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 2.31

logP 2.1663

PSA 0

MR 32.275

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.86861

PM7_Total_Energy_ev -894.72483

PM7_Electronic_Energy_ev -3078.69141

PM7_Dipole_Debye 1.90828

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.289

PM7_LUMO_Energy_ev 0.202

PM7_COSMO_Area_square_ang 147.24

PM7_COSMO_Volue_cubic_ang 138.68

PM7_Electron_Affinity_ev -0.202

PM7_Ionization_Energy_ev 10.289

PM7_Energy_Gap_ev 10.491

PM7_Global_Hardness_ev 5.2455

PM7_Global_Softness_ev 0.19063959584405682

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -1.311375

PM7_Electrophilicity_ev 2.4246394290344107

OPENEYE_Name 1,3-dibromopropane

SMILES C(CBr)CBr

Canonical_SMILES BrCCCBr

InChI 1/C3H6Br2/c4-2-1-3-5/h1-3H2

InChI_3D 1S/C3H6Br2/c4-2-1-3-5/h1-3H2

AuxInfo 1/0/N:1,2,3,4,5/E:(2,3)(4,5)/rA:11nCCCBrBrHHHHHH/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 ChEBI5699_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m2.sdf

Formula	C₃H₆Br₂
MW	201.89
InChIKey	VEFLKXRACNJHOV-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	2.31
logP	2.1663
PSA	0
MR	32.275
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.86861
PM7_Total_Energy_ev	-894.72483
PM7_Electronic_Energy_ev	-3078.69141
PM7_Dipole_Debye	1.90828
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.289
PM7_LUMO_Energy_ev	0.202
PM7_COSMO_Area_square_ang	147.24
PM7_COSMO_Volue_cubic_ang	138.68
PM7_Electron_Affinity_ev	-0.202
PM7_Ionization_Energy_ev	10.289
PM7_Energy_Gap_ev	10.491
PM7_Global_Hardness_ev	5.2455
PM7_Global_Softness_ev	0.19063959584405682
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-1.311375
PM7_Electrophilicity_ev	2.4246394290344107
OPENEYE_Name	1,3-dibromopropane
SMILES	C(CBr)CBr
Canonical_SMILES	BrCCCBr
InChI	1/C3H6Br2/c4-2-1-3-5/h1-3H2
InChI_3D	1S/C3H6Br2/c4-2-1-3-5/h1-3H2
AuxInfo	1/0/N:1,2,3,4,5/E:(2,3)(4,5)/rA:11nCCCBrBrHHHHHH/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	ChEBI5699_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5699_m2.sdf