CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180216 (96113)

Formula C₁₀H₁₈O₂

MW 170.25

InChIKey SJWKGDGUQTWDRV-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 8

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 3.2

logP 2.686

PSA 26.3

MR 50.995

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.38822

PM7_Total_Energy_ev -2062.24133

PM7_Electronic_Energy_ev -11206.58518

PM7_Dipole_Debye 1.79361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.495

PM7_LUMO_Energy_ev 0.467

PM7_COSMO_Area_square_ang 247.03

PM7_COSMO_Volue_cubic_ang 241.18

PM7_Electron_Affinity_ev -0.467

PM7_Ionization_Energy_ev 10.495

PM7_Energy_Gap_ev 10.962

PM7_Global_Hardness_ev 5.481

PM7_Global_Softness_ev 0.18244845831052728

PM7_Chemical_Potential_ev -5.014

PM7_Electronigativity_ev 5.014

PM7_Back_Donation_Energy_ev -1.37025

PM7_Electrophilicity_ev 2.293395000912242

OPENEYE_Name allyl heptanoate

SMILES C=CCOC(=O)CCCCCC

Canonical_SMILES CCCCCCC(=O)OCC=C

InChI 1/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3

InChI_3D 1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3

AuxInfo 1/0/N:4,1,7,2,9,10,8,6,5,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s6;s7;s8s9;d3;s3s5;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1,0,0;1.5,2.5981,0;-4.5,2.5981,0;1.5,.866,0;.5,2.5981,0;-3.5,2.5981,0;-.5,2.5981,0;-2.5,2.5981,0;-1.5,2.5981,0;2,3.4641,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-4.5,3.0981,0;-4.5,2.0981,0;-5,2.5981,0;1.067,1.116,0;1.933,.616,0;.5,3.0981,0;.5,2.0981,0;-3.5,2.0981,0;-3.5,3.0981,0;-.5,3.0981,0;-.5,2.0981,0;-2.5,2.0981,0;-2.5,3.0981,0;-1.5,3.0981,0;-1.5,2.0981,0;

Duplicates ChEBI180216

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180216.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180216.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180216.sdf

Formula	C₁₀H₁₈O₂
MW	170.25
InChIKey	SJWKGDGUQTWDRV-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	8
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	3.2
logP	2.686
PSA	26.3
MR	50.995
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.38822
PM7_Total_Energy_ev	-2062.24133
PM7_Electronic_Energy_ev	-11206.58518
PM7_Dipole_Debye	1.79361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.495
PM7_LUMO_Energy_ev	0.467
PM7_COSMO_Area_square_ang	247.03
PM7_COSMO_Volue_cubic_ang	241.18
PM7_Electron_Affinity_ev	-0.467
PM7_Ionization_Energy_ev	10.495
PM7_Energy_Gap_ev	10.962
PM7_Global_Hardness_ev	5.481
PM7_Global_Softness_ev	0.18244845831052728
PM7_Chemical_Potential_ev	-5.014
PM7_Electronigativity_ev	5.014
PM7_Back_Donation_Energy_ev	-1.37025
PM7_Electrophilicity_ev	2.293395000912242
OPENEYE_Name	allyl heptanoate
SMILES	C=CCOC(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)OCC=C
InChI	1/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
InChI_3D	1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
AuxInfo	1/0/N:4,1,7,2,9,10,8,6,5,3,11,12/rA:30nCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s3;s4;s6;s7;s8s9;d3;s3s5;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1,0,0;1.5,2.5981,0;-4.5,2.5981,0;1.5,.866,0;.5,2.5981,0;-3.5,2.5981,0;-.5,2.5981,0;-2.5,2.5981,0;-1.5,2.5981,0;2,3.4641,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-4.5,3.0981,0;-4.5,2.0981,0;-5,2.5981,0;1.067,1.116,0;1.933,.616,0;.5,3.0981,0;.5,2.0981,0;-3.5,2.0981,0;-3.5,3.0981,0;-.5,3.0981,0;-.5,2.0981,0;-2.5,2.0981,0;-2.5,3.0981,0;-1.5,3.0981,0;-1.5,2.0981,0;
Duplicates	ChEBI180216
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180216.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180216.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180216.sdf