CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180843 (96624)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey LNOWXPKCCJROHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.462

PSA 26.3

MR 50.521

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.97564

PM7_Total_Energy_ev -2034.60758

PM7_Electronic_Energy_ev -10755.28971

PM7_Dipole_Debye 1.66122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev 0.785

PM7_COSMO_Area_square_ang 241.52

PM7_COSMO_Volue_cubic_ang 235.83

PM7_Electron_Affinity_ev -0.785

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 10.72

PM7_Global_Hardness_ev 5.36

PM7_Global_Softness_ev 0.1865671641791045

PM7_Chemical_Potential_ev -4.575

PM7_Electronigativity_ev 4.575

PM7_Back_Donation_Energy_ev -1.34

PM7_Electrophilicity_ev 1.9524836753731343

OPENEYE_Name ethyl (4~{E})-octa-4,7-dienoate

SMILES C=CCC=CCCC(=O)OCC

Canonical_SMILES CCOC(=O)CC/C=C/CC=C

InChI 1/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,6-7H,1,4-5,8-9H2,2H3

InChI_3D 1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,6-7H,1,4-5,8-9H2,2H3/b7-6+

AuxInfo 1/0/N:1,6,2,10,7,3,4,8,9,5,11,12/rA:28nCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;w3;;;s2s3;s4;s5s8;s6;d5;s5s10;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1,0,0;2,1.7321,0;1.5,2.5981,0;3,5.1962,0;5,6.9282,0;1.5,.866,0;2,3.4641,0;2.5,4.3301,0;4.5,6.0622,0;2.5,6.0622,0;4,5.1962,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.5,1.7321,0;1,2.5981,0;4.567,7.1782,0;5.433,6.6782,0;5.25,7.3612,0;1.933,.616,0;1.067,1.116,0;2.433,3.2141,0;1.567,3.7141,0;2.067,4.5801,0;2.933,4.0801,0;4.933,5.8122,0;4.067,6.3122,0;

Duplicates ChEBI180843

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180843.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180843.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180843.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	LNOWXPKCCJROHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.462
PSA	26.3
MR	50.521
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.97564
PM7_Total_Energy_ev	-2034.60758
PM7_Electronic_Energy_ev	-10755.28971
PM7_Dipole_Debye	1.66122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	0.785
PM7_COSMO_Area_square_ang	241.52
PM7_COSMO_Volue_cubic_ang	235.83
PM7_Electron_Affinity_ev	-0.785
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	10.72
PM7_Global_Hardness_ev	5.36
PM7_Global_Softness_ev	0.1865671641791045
PM7_Chemical_Potential_ev	-4.575
PM7_Electronigativity_ev	4.575
PM7_Back_Donation_Energy_ev	-1.34
PM7_Electrophilicity_ev	1.9524836753731343
OPENEYE_Name	ethyl (4~{E})-octa-4,7-dienoate
SMILES	C=CCC=CCCC(=O)OCC
Canonical_SMILES	CCOC(=O)CC/C=C/CC=C
InChI	1/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,6-7H,1,4-5,8-9H2,2H3
InChI_3D	1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,6-7H,1,4-5,8-9H2,2H3/b7-6+
AuxInfo	1/0/N:1,6,2,10,7,3,4,8,9,5,11,12/rA:28nCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;w3;;;s2s3;s4;s5s8;s6;d5;s5s10;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1,0,0;2,1.7321,0;1.5,2.5981,0;3,5.1962,0;5,6.9282,0;1.5,.866,0;2,3.4641,0;2.5,4.3301,0;4.5,6.0622,0;2.5,6.0622,0;4,5.1962,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.5,1.7321,0;1,2.5981,0;4.567,7.1782,0;5.433,6.6782,0;5.25,7.3612,0;1.933,.616,0;1.067,1.116,0;2.433,3.2141,0;1.567,3.7141,0;2.067,4.5801,0;2.933,4.0801,0;4.933,5.8122,0;4.067,6.3122,0;
Duplicates	ChEBI180843
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180843.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180843.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180843.sdf