CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180435 (96285)

Formula C₉H₁₄O₂

MW 154.21

InChIKey WUNJOFRDOLDAOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

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 1.74

logP 2.0719

PSA 26.3

MR 45.714

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.57227

PM7_Total_Energy_ev -1884.54392

PM7_Electronic_Energy_ev -9418.76415

PM7_Dipole_Debye 1.41977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.956

PM7_LUMO_Energy_ev 0.767

PM7_COSMO_Area_square_ang 221.17

PM7_COSMO_Volue_cubic_ang 215.4

PM7_Electron_Affinity_ev -0.767

PM7_Ionization_Energy_ev 9.956

PM7_Energy_Gap_ev 10.723

PM7_Global_Hardness_ev 5.3615

PM7_Global_Softness_ev 0.18651496782616805

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -1.340375

PM7_Electrophilicity_ev 1.9686123519537442

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

SMILES C=CCC=CCCC(=O)OC

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

InChI 1/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3,5-6H,1,4,7-8H2,2H3

InChI_3D 1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3,5-6H,1,4,7-8H2,2H3/b6-5+

AuxInfo 1/0/N:1,6,2,7,3,4,8,9,5,10,11/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;w3;;;s2s3;s4;s5s8;d5;s5s6;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1,0,0;2,1.7321,0;1.5,2.5981,0;3,5.1962,0;4.5,6.0622,0;1.5,.866,0;2,3.4641,0;2.5,4.3301,0;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;4.933,5.8122,0;4.067,6.3122,0;4.75,6.4952,0;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;

Duplicates ChEBI180435

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180435.sdf

Formula	C₉H₁₄O₂
MW	154.21
InChIKey	WUNJOFRDOLDAOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
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	1.74
logP	2.0719
PSA	26.3
MR	45.714
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.57227
PM7_Total_Energy_ev	-1884.54392
PM7_Electronic_Energy_ev	-9418.76415
PM7_Dipole_Debye	1.41977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.956
PM7_LUMO_Energy_ev	0.767
PM7_COSMO_Area_square_ang	221.17
PM7_COSMO_Volue_cubic_ang	215.4
PM7_Electron_Affinity_ev	-0.767
PM7_Ionization_Energy_ev	9.956
PM7_Energy_Gap_ev	10.723
PM7_Global_Hardness_ev	5.3615
PM7_Global_Softness_ev	0.18651496782616805
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-1.340375
PM7_Electrophilicity_ev	1.9686123519537442
OPENEYE_Name	methyl (4~{E})-octa-4,7-dienoate
SMILES	C=CCC=CCCC(=O)OC
Canonical_SMILES	COC(=O)CC/C=C/CC=C
InChI	1/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3,5-6H,1,4,7-8H2,2H3
InChI_3D	1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3,5-6H,1,4,7-8H2,2H3/b6-5+
AuxInfo	1/0/N:1,6,2,7,3,4,8,9,5,10,11/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;w3;;;s2s3;s4;s5s8;d5;s5s6;s1;s1;s2;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1,0,0;2,1.7321,0;1.5,2.5981,0;3,5.1962,0;4.5,6.0622,0;1.5,.866,0;2,3.4641,0;2.5,4.3301,0;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;4.933,5.8122,0;4.067,6.3122,0;4.75,6.4952,0;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;
Duplicates	ChEBI180435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180435.sdf