CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33161 (10521)

Formula C₁₀H₁₇O₂

MW 169.24

InChIKey XKZKQTCECFWKBN-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 8

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 2.87

logP 2.9877

PSA 37.3

MR 51.4818

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.9856

PM7_Total_Energy_ev -2050.61592

PM7_Electronic_Energy_ev -11032.69867

PM7_Dipole_Debye 18.09689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.394

PM7_LUMO_Energy_ev 3.968

PM7_COSMO_Area_square_ang 240.01

PM7_COSMO_Volue_cubic_ang 241.07

PM7_Electron_Affinity_ev -3.968

PM7_Ionization_Energy_ev 4.394

PM7_Energy_Gap_ev 8.362

PM7_Global_Hardness_ev 4.181

PM7_Global_Softness_ev 0.2391772303276728

PM7_Chemical_Potential_ev -0.213

PM7_Electronigativity_ev 0.213

PM7_Back_Donation_Energy_ev -1.04525

PM7_Electrophilicity_ev 0.005425615881368094

OPENEYE_Name (~{Z})-dec-4-enoate

SMILES C(=CCCCCC)CCC(=O)[O-]

Canonical_SMILES CCCCC/C=CCCC(=O)O

InChI 1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/p-1/fC10H17O2/q-1

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

AuxInfo 1/1/N:4,8,10,9,6,2,1,5,7,3,11,12/E:(11,12)/F:m/E:m/rA:29nCCCCCCCCCCO-OHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3s5;s4;s6;s8s9;s3;d3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-1.5,2.5981,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;-2.5,2.5981,0;-1,3.4641,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;

Duplicates ChEBI33161

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33161.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33161.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33161.sdf

Formula	C₁₀H₁₇O₂
MW	169.24
InChIKey	XKZKQTCECFWKBN-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	8
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	2.87
logP	2.9877
PSA	37.3
MR	51.4818
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.9856
PM7_Total_Energy_ev	-2050.61592
PM7_Electronic_Energy_ev	-11032.69867
PM7_Dipole_Debye	18.09689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.394
PM7_LUMO_Energy_ev	3.968
PM7_COSMO_Area_square_ang	240.01
PM7_COSMO_Volue_cubic_ang	241.07
PM7_Electron_Affinity_ev	-3.968
PM7_Ionization_Energy_ev	4.394
PM7_Energy_Gap_ev	8.362
PM7_Global_Hardness_ev	4.181
PM7_Global_Softness_ev	0.2391772303276728
PM7_Chemical_Potential_ev	-0.213
PM7_Electronigativity_ev	0.213
PM7_Back_Donation_Energy_ev	-1.04525
PM7_Electrophilicity_ev	0.005425615881368094
OPENEYE_Name	(~{Z})-dec-4-enoate
SMILES	C(=CCCCCC)CCC(=O)[O-]
Canonical_SMILES	CCCCC/C=CCCC(=O)O
InChI	1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/p-1/fC10H17O2/q-1
InChI_3D	1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-
AuxInfo	1/1/N:4,8,10,9,6,2,1,5,7,3,11,12/E:(11,12)/F:m/E:m/rA:29nCCCCCCCCCCO-OHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3s5;s4;s6;s8s9;s3;d3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-1.5,2.5981,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;1.5,-4.3301,0;.5,-2.5981,0;1,-3.4641,0;-2.5,2.5981,0;-1,3.4641,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;
Duplicates	ChEBI33161
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33161.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33161.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33161.sdf