CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188655_s0 (102964)

Formula C₁₁H₂₀O₃

MW 200.28

InChIKey NASPLIMEJKDVKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.0469

PSA 46.53

MR 56.9638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.21652

PM7_Total_Energy_ev -2507.67876

PM7_Electronic_Energy_ev -14507.79515

PM7_Dipole_Debye 1.61681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.471

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 272.03

PM7_COSMO_Volue_cubic_ang 274.11

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 10.471

PM7_Energy_Gap_ev 10.452

PM7_Global_Hardness_ev 5.226

PM7_Global_Softness_ev 0.19135093761959435

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -1.3065

PM7_Electrophilicity_ev 2.6320345388442403

OPENEYE_Name ethyl (~{E},8~{R})-8-hydroxynon-2-enoate

SMILES C(=CCCCCC(C)O)C(=O)OCC

Canonical_SMILES CCOC(=O)/C=C/CCCC[C@H](O)C

InChI 1/C11H20O3/c1-3-14-11(13)9-7-5-4-6-8-10(2)12/h7,9-10,12H,3-6,8H2,1-2H3

InChI_3D 1S/C11H20O3/c1-3-14-11(13)9-7-5-4-6-8-10(2)12/h7,9-10,12H,3-6,8H2,1-2H3/b9-7+/t10-/m1/s1

AuxInfo 1/0/N:4,5,10,7,6,8,2,9,1,11,3,13,12,14/rA:34cCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s6;s7;s8;s4;s5s9;d3;s11;s3s10;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,2.5981,0;2.5,-6.0622,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;-2,1.7321,0;2,-5.1962,0;0,1.7321,0;1.134,-5.6962,0;-1.5,.866,0;.5,0,0;-1,-.866,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;2.933,-5.8122,0;2.75,-6.4952,0;2.067,-6.3122,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.433,1.4821,0;-1.567,1.9821,0;2.433,-4.9462,0;1.134,-6.1962,0;

Duplicates ChEBI188655_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188655_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188655_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188655_s0.sdf

Formula	C₁₁H₂₀O₃
MW	200.28
InChIKey	NASPLIMEJKDVKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.0469
PSA	46.53
MR	56.9638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.21652
PM7_Total_Energy_ev	-2507.67876
PM7_Electronic_Energy_ev	-14507.79515
PM7_Dipole_Debye	1.61681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.471
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	272.03
PM7_COSMO_Volue_cubic_ang	274.11
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	10.471
PM7_Energy_Gap_ev	10.452
PM7_Global_Hardness_ev	5.226
PM7_Global_Softness_ev	0.19135093761959435
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-1.3065
PM7_Electrophilicity_ev	2.6320345388442403
OPENEYE_Name	ethyl (~{E},8~{R})-8-hydroxynon-2-enoate
SMILES	C(=CCCCCC(C)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)/C=C/CCCC[C@H](O)C
InChI	1/C11H20O3/c1-3-14-11(13)9-7-5-4-6-8-10(2)12/h7,9-10,12H,3-6,8H2,1-2H3
InChI_3D	1S/C11H20O3/c1-3-14-11(13)9-7-5-4-6-8-10(2)12/h7,9-10,12H,3-6,8H2,1-2H3/b9-7+/t10-/m1/s1
AuxInfo	1/0/N:4,5,10,7,6,8,2,9,1,11,3,13,12,14/rA:34cCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s6;s7;s8;s4;s5s9;d3;s11;s3s10;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,2.5981,0;2.5,-6.0622,0;0,-1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;-2,1.7321,0;2,-5.1962,0;0,1.7321,0;1.134,-5.6962,0;-1.5,.866,0;.5,0,0;-1,-.866,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.75,3.0311,0;2.933,-5.8122,0;2.75,-6.4952,0;2.067,-6.3122,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-2.433,1.4821,0;-1.567,1.9821,0;2.433,-4.9462,0;1.134,-6.1962,0;
Duplicates	ChEBI188655_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188655_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188655_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188655_s0.sdf