CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180204 (96104)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey PCGACKLJNBBQGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

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 2.72

logP 2.686

PSA 26.3

MR 50.995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.91593

PM7_Total_Energy_ev -2062.4392

PM7_Electronic_Energy_ev -11196.76061

PM7_Dipole_Debye 2.29032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.02

PM7_LUMO_Energy_ev 0.585

PM7_COSMO_Area_square_ang 245.97

PM7_COSMO_Volue_cubic_ang 238.82

PM7_Electron_Affinity_ev -0.585

PM7_Ionization_Energy_ev 10.02

PM7_Energy_Gap_ev 10.605

PM7_Global_Hardness_ev 5.3025

PM7_Global_Softness_ev 0.1885902876001886

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -1.325625

PM7_Electrophilicity_ev 2.0985201555869875

OPENEYE_Name [(~{E})-hex-2-enyl] butanoate

SMILES C(=CCOC(=O)CCC)CCC

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

InChI 1/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3

InChI_3D 1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+

AuxInfo 1/0/N:4,5,9,10,6,1,2,8,7,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4s6;s5s8;d3;s3s7;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;1.5,-2.5981,0;-1.5,2.5981,0;3,-5.1962,0;-.5,.866,0;0,-1.7321,0;2,-3.4641,0;-1,1.7321,0;2.5,-4.3301,0;2,-1.7321,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;3.433,-4.9462,0;2.567,-5.4462,0;3.25,-5.6292,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.433,-3.2141,0;1.567,-3.7141,0;-1.433,1.4821,0;-.567,1.9821,0;2.067,-4.5801,0;2.933,-4.0801,0;

Duplicates ChEBI180204

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180204.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180204.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180204.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	PCGACKLJNBBQGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
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	2.72
logP	2.686
PSA	26.3
MR	50.995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.91593
PM7_Total_Energy_ev	-2062.4392
PM7_Electronic_Energy_ev	-11196.76061
PM7_Dipole_Debye	2.29032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.02
PM7_LUMO_Energy_ev	0.585
PM7_COSMO_Area_square_ang	245.97
PM7_COSMO_Volue_cubic_ang	238.82
PM7_Electron_Affinity_ev	-0.585
PM7_Ionization_Energy_ev	10.02
PM7_Energy_Gap_ev	10.605
PM7_Global_Hardness_ev	5.3025
PM7_Global_Softness_ev	0.1885902876001886
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-1.325625
PM7_Electrophilicity_ev	2.0985201555869875
OPENEYE_Name	[(~{E})-hex-2-enyl] butanoate
SMILES	C(=CCOC(=O)CCC)CCC
Canonical_SMILES	CCC/C=C/COC(=O)CCC
InChI	1/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3
InChI_3D	1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+
AuxInfo	1/0/N:4,5,9,10,6,1,2,8,7,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4s6;s5s8;d3;s3s7;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;1.5,-2.5981,0;-1.5,2.5981,0;3,-5.1962,0;-.5,.866,0;0,-1.7321,0;2,-3.4641,0;-1,1.7321,0;2.5,-4.3301,0;2,-1.7321,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;3.433,-4.9462,0;2.567,-5.4462,0;3.25,-5.6292,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.433,-3.2141,0;1.567,-3.7141,0;-1.433,1.4821,0;-.567,1.9821,0;2.067,-4.5801,0;2.933,-4.0801,0;
Duplicates	ChEBI180204
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180204.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180204.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180204.sdf