CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29005 (8544)

Formula C₆H₁₂

MW 84.16

InChIKey XDTMQSROBMDMFD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 0

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 3.17

logP 2.3406

PSA 0

MR 28.842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.5263

PM7_Total_Energy_ev -899.66759

PM7_Electronic_Energy_ev -4351.75717

PM7_Dipole_Debye 0.00071

PM7_Point_Group D3d

PM7_HOMO_Energy_ev -10.877

PM7_LUMO_Energy_ev 4.131

PM7_COSMO_Area_square_ang 132.34

PM7_COSMO_Volue_cubic_ang 126.74

PM7_Electron_Affinity_ev -4.131

PM7_Ionization_Energy_ev 10.877

PM7_Energy_Gap_ev 15.008

PM7_Global_Hardness_ev 7.504

PM7_Global_Softness_ev 0.13326226012793177

PM7_Chemical_Potential_ev -3.373

PM7_Electronigativity_ev 3.373

PM7_Back_Donation_Energy_ev -1.876

PM7_Electrophilicity_ev 0.7580709621535181

OPENEYE_Name cyclohexane

SMILES C1CCCCC1

Canonical_SMILES C1CCCCC1

InChI 1/C6H12/c1-2-4-6-5-3-1/h1-6H2

InChI_3D 1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2,3,4,5,6)/rA:18nCCCCCCHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.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;.3221,2.3928,0;

Duplicates ChEBI29005

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29005.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29005.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29005.sdf

Formula	C₆H₁₂
MW	84.16
InChIKey	XDTMQSROBMDMFD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	0
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	3.17
logP	2.3406
PSA	0
MR	28.842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.5263
PM7_Total_Energy_ev	-899.66759
PM7_Electronic_Energy_ev	-4351.75717
PM7_Dipole_Debye	0.00071
PM7_Point_Group	D3d
PM7_HOMO_Energy_ev	-10.877
PM7_LUMO_Energy_ev	4.131
PM7_COSMO_Area_square_ang	132.34
PM7_COSMO_Volue_cubic_ang	126.74
PM7_Electron_Affinity_ev	-4.131
PM7_Ionization_Energy_ev	10.877
PM7_Energy_Gap_ev	15.008
PM7_Global_Hardness_ev	7.504
PM7_Global_Softness_ev	0.13326226012793177
PM7_Chemical_Potential_ev	-3.373
PM7_Electronigativity_ev	3.373
PM7_Back_Donation_Energy_ev	-1.876
PM7_Electrophilicity_ev	0.7580709621535181
OPENEYE_Name	cyclohexane
SMILES	C1CCCCC1
Canonical_SMILES	C1CCCCC1
InChI	1/C6H12/c1-2-4-6-5-3-1/h1-6H2
InChI_3D	1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2,3,4,5,6)/rA:18nCCCCCCHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.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;.3221,2.3928,0;
Duplicates	ChEBI29005
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29005.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29005.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29005.sdf