CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46708 (13676)

Formula C₈H₁₆

MW 112.21

InChIKey KWKAKUADMBZCLK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 23

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 4.07

logP 3.1428

PSA 0

MR 40.096

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.48863

PM7_Total_Energy_ev -1198.84524

PM7_Electronic_Energy_ev -6139.62446

PM7_Dipole_Debye 0.54472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.1

PM7_LUMO_Energy_ev 1.105

PM7_COSMO_Area_square_ang 191.59

PM7_COSMO_Volue_cubic_ang 183.75

PM7_Electron_Affinity_ev -1.105

PM7_Ionization_Energy_ev 10.1

PM7_Energy_Gap_ev 11.205

PM7_Global_Hardness_ev 5.6025

PM7_Global_Softness_ev 0.178491744756805

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -1.400625

PM7_Electrophilicity_ev 1.805221441320839

OPENEYE_Name oct-1-ene

SMILES C=CCCCCCC

Canonical_SMILES CCCCCCC=C

InChI 1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3

InChI_3D 1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3

AuxInfo 1/0/N:1,3,2,5,4,7,6,8/rA:24nCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6s7;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1,0,0;4,5.1962,0;1.5,.866,0;3.5,4.3301,0;2,1.7321,0;3,3.4641,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.433,4.9462,0;3.567,5.4462,0;4.25,5.6292,0;1.933,.616,0;1.067,1.116,0;3.067,4.5801,0;3.933,4.0801,0;2.433,1.4821,0;1.567,1.9821,0;2.567,3.7141,0;3.433,3.2141,0;2.933,2.3481,0;2.067,2.8481,0;

Duplicates ChEBI46708

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46708.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46708.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46708.sdf

Formula	C₈H₁₆
MW	112.21
InChIKey	KWKAKUADMBZCLK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	23
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	4.07
logP	3.1428
PSA	0
MR	40.096
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.48863
PM7_Total_Energy_ev	-1198.84524
PM7_Electronic_Energy_ev	-6139.62446
PM7_Dipole_Debye	0.54472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.1
PM7_LUMO_Energy_ev	1.105
PM7_COSMO_Area_square_ang	191.59
PM7_COSMO_Volue_cubic_ang	183.75
PM7_Electron_Affinity_ev	-1.105
PM7_Ionization_Energy_ev	10.1
PM7_Energy_Gap_ev	11.205
PM7_Global_Hardness_ev	5.6025
PM7_Global_Softness_ev	0.178491744756805
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-1.400625
PM7_Electrophilicity_ev	1.805221441320839
OPENEYE_Name	oct-1-ene
SMILES	C=CCCCCCC
Canonical_SMILES	CCCCCCC=C
InChI	1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3
InChI_3D	1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3
AuxInfo	1/0/N:1,3,2,5,4,7,6,8/rA:24nCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6s7;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1,0,0;4,5.1962,0;1.5,.866,0;3.5,4.3301,0;2,1.7321,0;3,3.4641,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;4.433,4.9462,0;3.567,5.4462,0;4.25,5.6292,0;1.933,.616,0;1.067,1.116,0;3.067,4.5801,0;3.933,4.0801,0;2.433,1.4821,0;1.567,1.9821,0;2.567,3.7141,0;3.433,3.2141,0;2.933,2.3481,0;2.067,2.8481,0;
Duplicates	ChEBI46708
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46708.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46708.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46708.sdf