CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180288 (96163)

Formula C₈H₁₄O₂

MW 142.2

InChIKey IQQDLHGWGKEQDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 6

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 2.23

logP 1.9058

PSA 26.3

MR 41.381

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.09945

PM7_Total_Energy_ev -1762.43908

PM7_Electronic_Energy_ev -8544.82669

PM7_Dipole_Debye 1.95545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.575

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 206.16

PM7_COSMO_Volue_cubic_ang 197.04

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 10.575

PM7_Energy_Gap_ev 10.478

PM7_Global_Hardness_ev 5.239

PM7_Global_Softness_ev 0.19087612139721322

PM7_Chemical_Potential_ev -5.336

PM7_Electronigativity_ev 5.336

PM7_Back_Donation_Energy_ev -1.30975

PM7_Electrophilicity_ev 2.717397976713113

OPENEYE_Name methyl (~{E})-hept-2-enoate

SMILES C(=CCCCC)C(=O)OC

Canonical_SMILES CCCC/C=C/C(=O)OC

InChI 1/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h6-7H,3-5H2,1-2H3

InChI_3D 1S/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h6-7H,3-5H2,1-2H3/b7-6+

AuxInfo 1/0/N:4,5,7,8,6,2,1,3,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s4;s6s7;d3;s3s5;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;1.5,-4.3301,0;1,1.7321,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;.433,-1.4821,0;-.433,-1.9821,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;

Duplicates ChEBI180288

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180288.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	IQQDLHGWGKEQDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	6
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	2.23
logP	1.9058
PSA	26.3
MR	41.381
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.09945
PM7_Total_Energy_ev	-1762.43908
PM7_Electronic_Energy_ev	-8544.82669
PM7_Dipole_Debye	1.95545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.575
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	206.16
PM7_COSMO_Volue_cubic_ang	197.04
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	10.575
PM7_Energy_Gap_ev	10.478
PM7_Global_Hardness_ev	5.239
PM7_Global_Softness_ev	0.19087612139721322
PM7_Chemical_Potential_ev	-5.336
PM7_Electronigativity_ev	5.336
PM7_Back_Donation_Energy_ev	-1.30975
PM7_Electrophilicity_ev	2.717397976713113
OPENEYE_Name	methyl (~{E})-hept-2-enoate
SMILES	C(=CCCCC)C(=O)OC
Canonical_SMILES	CCCC/C=C/C(=O)OC
InChI	1/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h6-7H,3-5H2,1-2H3
InChI_3D	1S/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h6-7H,3-5H2,1-2H3/b7-6+
AuxInfo	1/0/N:4,5,7,8,6,2,1,3,9,10/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s4;s6s7;d3;s3s5;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.5,-.866,0;-.5,.866,0;1.5,-4.3301,0;1,1.7321,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1,-.866,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;.433,-1.4821,0;-.433,-1.9821,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;
Duplicates	ChEBI180288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180288.sdf