CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189170_s0 (103421)

Formula C₆H₁₀Br₄

MW 401.76

InChIKey WPBWUVCMCYXPFI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

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 4.44

logP 4.0834

PSA 0

MR 62.436

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.26504

PM7_Total_Energy_ev -1762.45343

PM7_Electronic_Energy_ev -8833.56784

PM7_Dipole_Debye 0.00076

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -10.443

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 240.38

PM7_COSMO_Volue_cubic_ang 264.2

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 10.443

PM7_Energy_Gap_ev 10.053

PM7_Global_Hardness_ev 5.0265

PM7_Global_Softness_ev 0.19894558838157764

PM7_Chemical_Potential_ev -5.4165

PM7_Electronigativity_ev 5.4165

PM7_Back_Donation_Energy_ev -1.256625

PM7_Electrophilicity_ev 2.918379811996419

OPENEYE_Name (2~{S},5~{R})-1,2,5,6-tetrabromohexane

SMILES C(CC(CBr)Br)C(CBr)Br

Canonical_SMILES BrC[C@H](CC[C@H](CBr)Br)Br

InChI 1/C6H10Br4/c7-3-5(9)1-2-6(10)4-8/h5-6H,1-4H2

InChI_3D 1S/C6H10Br4/c7-3-5(9)1-2-6(10)4-8/h5-6H,1-4H2/t5-,6+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20cCCCCCCBrBrBrBrHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;1,0,0;-2,0,0;3,0,0;-1,0,0;2,0,0;-3,0,0;4,0,0;-1,-1,0;2,1,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-1,.5,0;2,-.5,0;

Duplicates ChEBI189170_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189170_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189170_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189170_s0.sdf

Formula	C₆H₁₀Br₄
MW	401.76
InChIKey	WPBWUVCMCYXPFI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
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	4.44
logP	4.0834
PSA	0
MR	62.436
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.26504
PM7_Total_Energy_ev	-1762.45343
PM7_Electronic_Energy_ev	-8833.56784
PM7_Dipole_Debye	0.00076
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-10.443
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	240.38
PM7_COSMO_Volue_cubic_ang	264.2
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	10.443
PM7_Energy_Gap_ev	10.053
PM7_Global_Hardness_ev	5.0265
PM7_Global_Softness_ev	0.19894558838157764
PM7_Chemical_Potential_ev	-5.4165
PM7_Electronigativity_ev	5.4165
PM7_Back_Donation_Energy_ev	-1.256625
PM7_Electrophilicity_ev	2.918379811996419
OPENEYE_Name	(2~{S},5~{R})-1,2,5,6-tetrabromohexane
SMILES	C(CC(CBr)Br)C(CBr)Br
Canonical_SMILES	BrC[C@H](CC[C@H](CBr)Br)Br
InChI	1/C6H10Br4/c7-3-5(9)1-2-6(10)4-8/h5-6H,1-4H2
InChI_3D	1S/C6H10Br4/c7-3-5(9)1-2-6(10)4-8/h5-6H,1-4H2/t5-,6+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20cCCCCCCBrBrBrBrHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;1,0,0;-2,0,0;3,0,0;-1,0,0;2,0,0;-3,0,0;4,0,0;-1,-1,0;2,1,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-1,.5,0;2,-.5,0;
Duplicates	ChEBI189170_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189170_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189170_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189170_s0.sdf