CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33163 (10522)

Formula C₁₀H₁₇O₂

MW 169.24

InChIKey KHAVLLBUVKBTBG-GXGNOSCBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 2.9877

PSA 37.3

MR 51.4818

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.36867

PM7_Total_Energy_ev -2050.4771

PM7_Electronic_Energy_ev -10729.70506

PM7_Dipole_Debye 23.63799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.331

PM7_LUMO_Energy_ev 2.532

PM7_COSMO_Area_square_ang 243.41

PM7_COSMO_Volue_cubic_ang 242.14

PM7_Electron_Affinity_ev -2.532

PM7_Ionization_Energy_ev 4.331

PM7_Energy_Gap_ev 6.863

PM7_Global_Hardness_ev 3.4315

PM7_Global_Softness_ev 0.29141774734081305

PM7_Chemical_Potential_ev -0.8995

PM7_Electronigativity_ev 0.8995

PM7_Back_Donation_Energy_ev -0.857875

PM7_Electrophilicity_ev 0.11789308611394433

OPENEYE_Name dec-9-enoate

SMILES C=CCCCCCCCC(=O)[O-]

Canonical_SMILES C=CCCCCCCCC(=O)O

InChI 1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)/p-1/fC10H17O2/q-1

InChI_3D 1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)

AuxInfo 1/1/N:1,2,4,6,8,10,9,7,5,3,11,12/E:(11,12)/F:m/E:m/rA:29nCCCCCCCCCCO-OHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8s9;s3;d3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1,0,0;5,6.9282,0;1.5,.866,0;4.5,6.0622,0;2,1.7321,0;4,5.1962,0;2.5,2.5981,0;3.5,4.3301,0;3,3.4641,0;4.5,7.7942,0;6,6.9282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;4.933,5.8122,0;4.067,6.3122,0;1.567,1.9821,0;2.433,1.4821,0;4.433,4.9462,0;3.567,5.4462,0;2.067,2.8481,0;2.933,2.3481,0;3.933,4.0801,0;3.067,4.5801,0;2.567,3.7141,0;3.433,3.2141,0;

Duplicates ChEBI33163

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33163.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33163.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33163.sdf

Formula	C₁₀H₁₇O₂
MW	169.24
InChIKey	KHAVLLBUVKBTBG-GXGNOSCBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	2.9877
PSA	37.3
MR	51.4818
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.36867
PM7_Total_Energy_ev	-2050.4771
PM7_Electronic_Energy_ev	-10729.70506
PM7_Dipole_Debye	23.63799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.331
PM7_LUMO_Energy_ev	2.532
PM7_COSMO_Area_square_ang	243.41
PM7_COSMO_Volue_cubic_ang	242.14
PM7_Electron_Affinity_ev	-2.532
PM7_Ionization_Energy_ev	4.331
PM7_Energy_Gap_ev	6.863
PM7_Global_Hardness_ev	3.4315
PM7_Global_Softness_ev	0.29141774734081305
PM7_Chemical_Potential_ev	-0.8995
PM7_Electronigativity_ev	0.8995
PM7_Back_Donation_Energy_ev	-0.857875
PM7_Electrophilicity_ev	0.11789308611394433
OPENEYE_Name	dec-9-enoate
SMILES	C=CCCCCCCCC(=O)[O-]
Canonical_SMILES	C=CCCCCCCCC(=O)O
InChI	1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)/p-1/fC10H17O2/q-1
InChI_3D	1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)
AuxInfo	1/1/N:1,2,4,6,8,10,9,7,5,3,11,12/E:(11,12)/F:m/E:m/rA:29nCCCCCCCCCCO-OHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7;s8s9;s3;d3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1,0,0;5,6.9282,0;1.5,.866,0;4.5,6.0622,0;2,1.7321,0;4,5.1962,0;2.5,2.5981,0;3.5,4.3301,0;3,3.4641,0;4.5,7.7942,0;6,6.9282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;4.933,5.8122,0;4.067,6.3122,0;1.567,1.9821,0;2.433,1.4821,0;4.433,4.9462,0;3.567,5.4462,0;2.067,2.8481,0;2.933,2.3481,0;3.933,4.0801,0;3.067,4.5801,0;2.567,3.7141,0;3.433,3.2141,0;
Duplicates	ChEBI33163
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33163.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33163.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33163.sdf