CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17590 (6486)

Formula C₈H₁₈

MW 114.23

InChIKey TVMXDCGIABBOFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 8

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 4.65

logP 3.3668

PSA 0

MR 40.57

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.64842

PM7_Total_Energy_ev -1226.7228

PM7_Electronic_Energy_ev -6530.6777

PM7_Dipole_Debye 0.00048

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -11.073

PM7_LUMO_Energy_ev 3.884

PM7_COSMO_Area_square_ang 195.92

PM7_COSMO_Volue_cubic_ang 188.08

PM7_Electron_Affinity_ev -3.884

PM7_Ionization_Energy_ev 11.073

PM7_Energy_Gap_ev 14.957

PM7_Global_Hardness_ev 7.4785

PM7_Global_Softness_ev 0.1337166544093067

PM7_Chemical_Potential_ev -3.5945

PM7_Electronigativity_ev 3.5945

PM7_Back_Donation_Energy_ev -1.869625

PM7_Electrophilicity_ev 0.863838353279401

OPENEYE_Name octane

SMILES CCCCCCCC

Canonical_SMILES CCCCCCCC

InChI 1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

InChI_3D 1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:26nCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;0,7,0;0,1,0;0,6,0;0,2,0;0,5,0;0,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,7,0;0,7.5,0;.5,7,0;-.5,1,0;.5,1,0;.5,6,0;-.5,6,0;-.5,2,0;.5,2,0;.5,5,0;-.5,5,0;-.5,3,0;.5,3,0;.5,4,0;-.5,4,0;

Duplicates ChEBI17590

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17590.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17590.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17590.sdf

Formula	C₈H₁₈
MW	114.23
InChIKey	TVMXDCGIABBOFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	8
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	4.65
logP	3.3668
PSA	0
MR	40.57
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.64842
PM7_Total_Energy_ev	-1226.7228
PM7_Electronic_Energy_ev	-6530.6777
PM7_Dipole_Debye	0.00048
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-11.073
PM7_LUMO_Energy_ev	3.884
PM7_COSMO_Area_square_ang	195.92
PM7_COSMO_Volue_cubic_ang	188.08
PM7_Electron_Affinity_ev	-3.884
PM7_Ionization_Energy_ev	11.073
PM7_Energy_Gap_ev	14.957
PM7_Global_Hardness_ev	7.4785
PM7_Global_Softness_ev	0.1337166544093067
PM7_Chemical_Potential_ev	-3.5945
PM7_Electronigativity_ev	3.5945
PM7_Back_Donation_Energy_ev	-1.869625
PM7_Electrophilicity_ev	0.863838353279401
OPENEYE_Name	octane
SMILES	CCCCCCCC
Canonical_SMILES	CCCCCCCC
InChI	1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
InChI_3D	1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:26nCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;0,7,0;0,1,0;0,6,0;0,2,0;0,5,0;0,3,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,7,0;0,7.5,0;.5,7,0;-.5,1,0;.5,1,0;.5,6,0;-.5,6,0;-.5,2,0;.5,2,0;.5,5,0;-.5,5,0;-.5,3,0;.5,3,0;.5,4,0;-.5,4,0;
Duplicates	ChEBI17590
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17590.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17590.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17590.sdf