CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24579 (7462)

Formula C₆H₁₂

MW 84.16

InChIKey LIKMAJRDDDTEIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 6

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 2.97

logP 2.3626

PSA 0

MR 30.482

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.5188

PM7_Total_Energy_ev -898.92441

PM7_Electronic_Energy_ev -4017.5896

PM7_Dipole_Debye 0.53824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.101

PM7_LUMO_Energy_ev 1.109

PM7_COSMO_Area_square_ang 151.74

PM7_COSMO_Volue_cubic_ang 139.17

PM7_Electron_Affinity_ev -1.109

PM7_Ionization_Energy_ev 10.101

PM7_Energy_Gap_ev 11.21

PM7_Global_Hardness_ev 5.605

PM7_Global_Softness_ev 0.1784121320249777

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.40125

PM7_Electrophilicity_ev 1.8032128456735057

OPENEYE_Name hex-1-ene

SMILES C=CCCCC

Canonical_SMILES CCCCC=C

InChI 1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3

InChI_3D 1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3

AuxInfo 1/0/N:1,3,2,5,4,6/rA:18nCCCCCCHHHHHHHHHHHH/rB:d1;;s2;s3;s4s5;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1,0,0;3,3.4641,0;1.5,.866,0;2.5,2.5981,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.567,3.7141,0;3.433,3.2141,0;3.25,3.8971,0;1.067,1.116,0;1.933,.616,0;2.933,2.3481,0;2.067,2.8481,0;1.567,1.9821,0;2.433,1.4821,0;

Duplicates ChEBI24579

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24579.sdf

Formula	C₆H₁₂
MW	84.16
InChIKey	LIKMAJRDDDTEIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	6
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	2.97
logP	2.3626
PSA	0
MR	30.482
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.5188
PM7_Total_Energy_ev	-898.92441
PM7_Electronic_Energy_ev	-4017.5896
PM7_Dipole_Debye	0.53824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.101
PM7_LUMO_Energy_ev	1.109
PM7_COSMO_Area_square_ang	151.74
PM7_COSMO_Volue_cubic_ang	139.17
PM7_Electron_Affinity_ev	-1.109
PM7_Ionization_Energy_ev	10.101
PM7_Energy_Gap_ev	11.21
PM7_Global_Hardness_ev	5.605
PM7_Global_Softness_ev	0.1784121320249777
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.40125
PM7_Electrophilicity_ev	1.8032128456735057
OPENEYE_Name	hex-1-ene
SMILES	C=CCCCC
Canonical_SMILES	CCCCC=C
InChI	1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3
InChI_3D	1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3
AuxInfo	1/0/N:1,3,2,5,4,6/rA:18nCCCCCCHHHHHHHHHHHH/rB:d1;;s2;s3;s4s5;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1,0,0;3,3.4641,0;1.5,.866,0;2.5,2.5981,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.567,3.7141,0;3.433,3.2141,0;3.25,3.8971,0;1.067,1.116,0;1.933,.616,0;2.933,2.3481,0;2.067,2.8481,0;1.567,1.9821,0;2.433,1.4821,0;
Duplicates	ChEBI24579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024500-0000024749/ChEBI24579.sdf