CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39156 (12658)

Formula C₆H₁₁Cl

MW 118.61

InChIKey UNFUYWDGSFDHCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

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 0

XLogP3 0

XLogP 2.98

logP 2.5579

PSA 0

MR 33.638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.2788

PM7_Total_Energy_ev -1153.3712

PM7_Electronic_Energy_ev -5504.08134

PM7_Dipole_Debye 2.72913

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.563

PM7_LUMO_Energy_ev 1.117

PM7_COSMO_Area_square_ang 148.46

PM7_COSMO_Volue_cubic_ang 149.91

PM7_Electron_Affinity_ev -1.117

PM7_Ionization_Energy_ev 10.563

PM7_Energy_Gap_ev 11.68

PM7_Global_Hardness_ev 5.84

PM7_Global_Softness_ev 0.17123287671232876

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.46

PM7_Electrophilicity_ev 1.9098226883561644

OPENEYE_Name chlorocyclohexane

SMILES C1CCC(CC1)Cl

Canonical_SMILES ClC1CCCCC1

InChI 1/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2

InChI_3D 1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:18nCCCCCCClHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.6443,2.7752,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;

Duplicates ChEBI39156

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39156.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39156.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39156.sdf

Formula	C₆H₁₁Cl
MW	118.61
InChIKey	UNFUYWDGSFDHCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
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	0
XLogP3	0
XLogP	2.98
logP	2.5579
PSA	0
MR	33.638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.2788
PM7_Total_Energy_ev	-1153.3712
PM7_Electronic_Energy_ev	-5504.08134
PM7_Dipole_Debye	2.72913
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.563
PM7_LUMO_Energy_ev	1.117
PM7_COSMO_Area_square_ang	148.46
PM7_COSMO_Volue_cubic_ang	149.91
PM7_Electron_Affinity_ev	-1.117
PM7_Ionization_Energy_ev	10.563
PM7_Energy_Gap_ev	11.68
PM7_Global_Hardness_ev	5.84
PM7_Global_Softness_ev	0.17123287671232876
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.46
PM7_Electrophilicity_ev	1.9098226883561644
OPENEYE_Name	chlorocyclohexane
SMILES	C1CCC(CC1)Cl
Canonical_SMILES	ClC1CCCCC1
InChI	1/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2
InChI_3D	1S/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:18nCCCCCCClHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.6443,2.7752,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;
Duplicates	ChEBI39156
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39156.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39156.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39156.sdf