CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179941 (95862)

Formula C₈H₁₆O₂

MW 144.21

InChIKey OSVRJMZINDGZFB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 1.9616

PSA 18.46

MR 42.266

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.67286

PM7_Total_Energy_ev -1788.57382

PM7_Electronic_Energy_ev -9273.68583

PM7_Dipole_Debye 2.81004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.963

PM7_LUMO_Energy_ev 0.712

PM7_COSMO_Area_square_ang 210.57

PM7_COSMO_Volue_cubic_ang 208.31

PM7_Electron_Affinity_ev -0.712

PM7_Ionization_Energy_ev 9.963

PM7_Energy_Gap_ev 10.675

PM7_Global_Hardness_ev 5.3375

PM7_Global_Softness_ev 0.1873536299765808

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -1.334375

PM7_Electrophilicity_ev 2.004238899297424

OPENEYE_Name (~{E})-1,1-dimethoxyhex-2-ene

SMILES C(=CC(OC)OC)CCC

Canonical_SMILES CCC/C=C/C(OC)OC

InChI 1/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h6-8H,4-5H2,1-3H3

InChI_3D 1S/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h6-8H,4-5H2,1-3H3/b7-6+

AuxInfo 1/0/N:3,4,5,7,6,1,2,8,9,10/E:(2,3)(9,10)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3s6;s2;s4s8;s5s8;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-1.5,2.5981,0;1.7321,-.7321,0;-1.7321,-2.7321,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;.866,-1.2321,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;1.9821,-1.1651,0;1.4821,-.299,0;2.1651,-.4821,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;-2.1651,-2.9821,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;.25,-2.1651,0;

Duplicates ChEBI179941

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179941.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179941.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179941.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	OSVRJMZINDGZFB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	1.9616
PSA	18.46
MR	42.266
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.67286
PM7_Total_Energy_ev	-1788.57382
PM7_Electronic_Energy_ev	-9273.68583
PM7_Dipole_Debye	2.81004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.963
PM7_LUMO_Energy_ev	0.712
PM7_COSMO_Area_square_ang	210.57
PM7_COSMO_Volue_cubic_ang	208.31
PM7_Electron_Affinity_ev	-0.712
PM7_Ionization_Energy_ev	9.963
PM7_Energy_Gap_ev	10.675
PM7_Global_Hardness_ev	5.3375
PM7_Global_Softness_ev	0.1873536299765808
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-1.334375
PM7_Electrophilicity_ev	2.004238899297424
OPENEYE_Name	(~{E})-1,1-dimethoxyhex-2-ene
SMILES	C(=CC(OC)OC)CCC
Canonical_SMILES	CCC/C=C/C(OC)OC
InChI	1/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h6-8H,4-5H2,1-3H3
InChI_3D	1S/C8H16O2/c1-4-5-6-7-8(9-2)10-3/h6-8H,4-5H2,1-3H3/b7-6+
AuxInfo	1/0/N:3,4,5,7,6,1,2,8,9,10/E:(2,3)(9,10)/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3s6;s2;s4s8;s5s8;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-1.5,2.5981,0;1.7321,-.7321,0;-1.7321,-2.7321,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;.866,-1.2321,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;1.9821,-1.1651,0;1.4821,-.299,0;2.1651,-.4821,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;-2.1651,-2.9821,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;.25,-2.1651,0;
Duplicates	ChEBI179941
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179941.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179941.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179941.sdf