CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181034_s0 (96749)

Formula C₁₁H₂₀O₃

MW 200.28

InChIKey MWMIRIBJWGECFI-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.3486

PSA 57.53

MR 57.4506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.12079

PM7_Total_Energy_ev -2507.91276

PM7_Electronic_Energy_ev -14723.14175

PM7_Dipole_Debye 3.58192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.622

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 266.05

PM7_COSMO_Volue_cubic_ang 275.7

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 10.622

PM7_Energy_Gap_ev 10.344

PM7_Global_Hardness_ev 5.172

PM7_Global_Softness_ev 0.19334880123743234

PM7_Chemical_Potential_ev -5.45

PM7_Electronigativity_ev 5.45

PM7_Back_Donation_Energy_ev -1.293

PM7_Electrophilicity_ev 2.8714713843774167

OPENEYE_Name (~{E},5~{S})-5-hydroxyundec-2-enoic acid

SMILES C(=CCC(CCCCCC)O)C(=O)O

Canonical_SMILES CCCCCC[C@@H](C/C=C/C(=O)O)O

InChI 1/C11H20O3/c1-2-3-4-5-7-10(12)8-6-9-11(13)14/h6,9-10,12H,2-5,7-8H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H20O3/c1-2-3-4-5-7-10(12)8-6-9-11(13)14/h6,9-10,12H,2-5,7-8H2,1H3,(H,13,14)/b9-6+/t10-/m0/s1

AuxInfo 1/1/N:4,6,7,8,9,2,10,5,1,11,3,14,12,13/E:(13,14)/F:4,6,7,8,9,2,10,5,1,11,3,14,13,12/rA:34cCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s6;s7;s8;s9;s5s10;d3;s3;s11;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;/rC:;-.5,-.866,0;-.5,.866,0;-8.5,-.866,0;-1.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,.866,0;0,1.7321,0;-2.5,-1.866,0;.5,0,0;-.25,-1.299,0;-8.5,-.366,0;-8.5,-1.366,0;-9,-.866,0;-1.5,-1.366,0;-1.5,-.366,0;-7.5,-1.366,0;-7.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-.366,0;-.25,2.1651,0;-2.067,-2.116,0;

Duplicates ChEBI181034_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181034_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181034_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181034_s0.sdf

Formula	C₁₁H₂₀O₃
MW	200.28
InChIKey	MWMIRIBJWGECFI-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.3486
PSA	57.53
MR	57.4506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.12079
PM7_Total_Energy_ev	-2507.91276
PM7_Electronic_Energy_ev	-14723.14175
PM7_Dipole_Debye	3.58192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.622
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	266.05
PM7_COSMO_Volue_cubic_ang	275.7
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	10.622
PM7_Energy_Gap_ev	10.344
PM7_Global_Hardness_ev	5.172
PM7_Global_Softness_ev	0.19334880123743234
PM7_Chemical_Potential_ev	-5.45
PM7_Electronigativity_ev	5.45
PM7_Back_Donation_Energy_ev	-1.293
PM7_Electrophilicity_ev	2.8714713843774167
OPENEYE_Name	(~{E},5~{S})-5-hydroxyundec-2-enoic acid
SMILES	C(=CCC(CCCCCC)O)C(=O)O
Canonical_SMILES	CCCCCC[C@@H](C/C=C/C(=O)O)O
InChI	1/C11H20O3/c1-2-3-4-5-7-10(12)8-6-9-11(13)14/h6,9-10,12H,2-5,7-8H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H20O3/c1-2-3-4-5-7-10(12)8-6-9-11(13)14/h6,9-10,12H,2-5,7-8H2,1H3,(H,13,14)/b9-6+/t10-/m0/s1
AuxInfo	1/1/N:4,6,7,8,9,2,10,5,1,11,3,14,12,13/E:(13,14)/F:4,6,7,8,9,2,10,5,1,11,3,14,13,12/rA:34cCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s2;s4;s6;s7;s8;s9;s5s10;d3;s3;s11;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;/rC:;-.5,-.866,0;-.5,.866,0;-8.5,-.866,0;-1.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-5.5,-.866,0;-4.5,-.866,0;-3.5,-.866,0;-2.5,-.866,0;-1.5,.866,0;0,1.7321,0;-2.5,-1.866,0;.5,0,0;-.25,-1.299,0;-8.5,-.366,0;-8.5,-1.366,0;-9,-.866,0;-1.5,-1.366,0;-1.5,-.366,0;-7.5,-1.366,0;-7.5,-.366,0;-6.5,-.366,0;-6.5,-1.366,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-.366,0;-3.5,-1.366,0;-2.5,-.366,0;-.25,2.1651,0;-2.067,-2.116,0;
Duplicates	ChEBI181034_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181034_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181034_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181034_s0.sdf