CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29021 (8554)

Formula C₆H₁₄

MW 86.18

InChIKey VLKZOEOYAKHREP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 19

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 3.55

logP 2.5866

PSA 0

MR 30.956

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.66205

PM7_Total_Energy_ev -926.80119

PM7_Electronic_Energy_ev -4369.18019

PM7_Dipole_Debye 0.00026

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -11.102

PM7_LUMO_Energy_ev 3.962

PM7_COSMO_Area_square_ang 155.87

PM7_COSMO_Volue_cubic_ang 144.25

PM7_Electron_Affinity_ev -3.962

PM7_Ionization_Energy_ev 11.102

PM7_Energy_Gap_ev 15.064

PM7_Global_Hardness_ev 7.532

PM7_Global_Softness_ev 0.1327668613913967

PM7_Chemical_Potential_ev -3.57

PM7_Electronigativity_ev 3.57

PM7_Back_Donation_Energy_ev -1.883

PM7_Electrophilicity_ev 0.8460501858736059

OPENEYE_Name hexane

SMILES CCCCCC

Canonical_SMILES CCCCCC

InChI 1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3

InChI_3D 1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:20nCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;4,1,0;0,1,0;3,1,0;1,1,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;4,1.5,0;4,.5,0;4.5,1,0;0,1.5,0;-.5,1,0;3,.5,0;3,1.5,0;1,1.5,0;1,.5,0;2,.5,0;2,1.5,0;

Duplicates ChEBI29021

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29021.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29021.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29021.sdf

Formula	C₆H₁₄
MW	86.18
InChIKey	VLKZOEOYAKHREP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	19
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	3.55
logP	2.5866
PSA	0
MR	30.956
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.66205
PM7_Total_Energy_ev	-926.80119
PM7_Electronic_Energy_ev	-4369.18019
PM7_Dipole_Debye	0.00026
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-11.102
PM7_LUMO_Energy_ev	3.962
PM7_COSMO_Area_square_ang	155.87
PM7_COSMO_Volue_cubic_ang	144.25
PM7_Electron_Affinity_ev	-3.962
PM7_Ionization_Energy_ev	11.102
PM7_Energy_Gap_ev	15.064
PM7_Global_Hardness_ev	7.532
PM7_Global_Softness_ev	0.1327668613913967
PM7_Chemical_Potential_ev	-3.57
PM7_Electronigativity_ev	3.57
PM7_Back_Donation_Energy_ev	-1.883
PM7_Electrophilicity_ev	0.8460501858736059
OPENEYE_Name	hexane
SMILES	CCCCCC
Canonical_SMILES	CCCCCC
InChI	1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
InChI_3D	1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:20nCCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;4,1,0;0,1,0;3,1,0;1,1,0;2,1,0;.5,0,0;0,-.5,0;-.5,0,0;4,1.5,0;4,.5,0;4.5,1,0;0,1.5,0;-.5,1,0;3,.5,0;3,1.5,0;1,1.5,0;1,.5,0;2,.5,0;2,1.5,0;
Duplicates	ChEBI29021
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29021.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29021.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29021.sdf