CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5691 (2437)

Formula C₄Cl₆

MW 260.76

InChIKey RWNKSTSCBHKHTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 1

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.66

logP 4.7574

PSA 0

MR 49.17

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.78125

PM7_Total_Energy_ev -2091.54598

PM7_Electronic_Energy_ev -8548.616

PM7_Dipole_Debye 0.46386

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.436

PM7_LUMO_Energy_ev -1.451

PM7_COSMO_Area_square_ang 207.02

PM7_COSMO_Volue_cubic_ang 225.59

PM7_Electron_Affinity_ev 1.451

PM7_Ionization_Energy_ev 10.436

PM7_Energy_Gap_ev 8.985

PM7_Global_Hardness_ev 4.4925

PM7_Global_Softness_ev 0.22259321090706732

PM7_Chemical_Potential_ev -5.9435

PM7_Electronigativity_ev 5.9435

PM7_Back_Donation_Energy_ev -1.123125

PM7_Electrophilicity_ev 3.9315739844184754

OPENEYE_Name 1,1,2,3,4,4-hexachlorobuta-1,3-diene

SMILES C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl

Canonical_SMILES ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl

InChI 1/C4Cl6/c5-1(3(7)8)2(6)4(9)10

InChI_3D 1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10

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:10nCCCCClClClClClCl/rB:s1;d1;d2;s1;s2;s3;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;1,-1.7321,0;-.5,-2.5981,0;

Duplicates ChEBI5691

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5691.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5691.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5691.sdf

Formula	C₄Cl₆
MW	260.76
InChIKey	RWNKSTSCBHKHTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	1
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.66
logP	4.7574
PSA	0
MR	49.17
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.78125
PM7_Total_Energy_ev	-2091.54598
PM7_Electronic_Energy_ev	-8548.616
PM7_Dipole_Debye	0.46386
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.436
PM7_LUMO_Energy_ev	-1.451
PM7_COSMO_Area_square_ang	207.02
PM7_COSMO_Volue_cubic_ang	225.59
PM7_Electron_Affinity_ev	1.451
PM7_Ionization_Energy_ev	10.436
PM7_Energy_Gap_ev	8.985
PM7_Global_Hardness_ev	4.4925
PM7_Global_Softness_ev	0.22259321090706732
PM7_Chemical_Potential_ev	-5.9435
PM7_Electronigativity_ev	5.9435
PM7_Back_Donation_Energy_ev	-1.123125
PM7_Electrophilicity_ev	3.9315739844184754
OPENEYE_Name	1,1,2,3,4,4-hexachlorobuta-1,3-diene
SMILES	C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl
Canonical_SMILES	ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl
InChI	1/C4Cl6/c5-1(3(7)8)2(6)4(9)10
InChI_3D	1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10
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:10nCCCCClClClClClCl/rB:s1;d1;d2;s1;s2;s3;s3;s4;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1.5,.866,0;0,1.7321,0;1,-1.7321,0;-.5,-2.5981,0;
Duplicates	ChEBI5691
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5691.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5691.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5691.sdf