CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194439_s0 (107665)

Formula C₁₈H₃₃O₃

MW 297.46

InChIKey VALAUXDVLYFOEG-WTYMHHOTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.87

logP 5.0793

PSA 57.53

MR 91.0996

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.09138

PM7_Total_Energy_ev -3545.54319

PM7_Electronic_Energy_ev -27177.82332

PM7_Dipole_Debye 24.73334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.452

PM7_LUMO_Energy_ev 2.472

PM7_COSMO_Area_square_ang 377.67

PM7_COSMO_Volue_cubic_ang 441.73

PM7_Electron_Affinity_ev -2.472

PM7_Ionization_Energy_ev 4.452

PM7_Energy_Gap_ev 6.924

PM7_Global_Hardness_ev 3.462

PM7_Global_Softness_ev 0.28885037550548814

PM7_Chemical_Potential_ev -0.99

PM7_Electronigativity_ev 0.99

PM7_Back_Donation_Energy_ev -0.8655

PM7_Electrophilicity_ev 0.14155112651646448

OPENEYE_Name (~{E},10~{S})-10-hydroxyoctadec-11-enoate

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

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

InChI 1/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/p-1/fC18H33O3/q-1

InChI_3D 1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+/t17-/m1/s1

AuxInfo 1/1/N:4,7,10,11,8,14,13,5,15,12,1,16,9,2,17,6,18,3,21,19,20/E:(20,21)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8s10;s9;s12;s13;s14;s15;s16;s2s17;s3;d3;s18;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:;-.5,-.866,0;4.5,-9.5263,0;-3,5.1962,0;-.5,.866,0;4,-8.6603,0;-2.5,4.3301,0;-1,1.7321,0;3.5,-7.7942,0;-2,3.4641,0;-1.5,2.5981,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;4,-10.3923,0;5.5,-9.5263,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;4.433,-8.4103,0;3.567,-8.9103,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;3.933,-7.5442,0;3.067,-8.0442,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;3.433,-6.6782,0;2.567,-7.1782,0;2.933,-5.8122,0;2.067,-6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;-1.299,-1.9821,0;

Duplicates ChEBI194439_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194439_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194439_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194439_s0.sdf

Formula	C₁₈H₃₃O₃
MW	297.46
InChIKey	VALAUXDVLYFOEG-WTYMHHOTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.87
logP	5.0793
PSA	57.53
MR	91.0996
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.09138
PM7_Total_Energy_ev	-3545.54319
PM7_Electronic_Energy_ev	-27177.82332
PM7_Dipole_Debye	24.73334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.452
PM7_LUMO_Energy_ev	2.472
PM7_COSMO_Area_square_ang	377.67
PM7_COSMO_Volue_cubic_ang	441.73
PM7_Electron_Affinity_ev	-2.472
PM7_Ionization_Energy_ev	4.452
PM7_Energy_Gap_ev	6.924
PM7_Global_Hardness_ev	3.462
PM7_Global_Softness_ev	0.28885037550548814
PM7_Chemical_Potential_ev	-0.99
PM7_Electronigativity_ev	0.99
PM7_Back_Donation_Energy_ev	-0.8655
PM7_Electrophilicity_ev	0.14155112651646448
OPENEYE_Name	(~{E},10~{S})-10-hydroxyoctadec-11-enoate
SMILES	C(=CC(CCCCCCCCC(=O)[O-])O)CCCCCC
Canonical_SMILES	CCCCCC/C=C/[C@H](CCCCCCCCC(=O)O)O
InChI	1/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/p-1/fC18H33O3/q-1
InChI_3D	1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h11,14,17,19H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+/t17-/m1/s1
AuxInfo	1/1/N:4,7,10,11,8,14,13,5,15,12,1,16,9,2,17,6,18,3,21,19,20/E:(20,21)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8s10;s9;s12;s13;s14;s15;s16;s2s17;s3;d3;s18;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:;-.5,-.866,0;4.5,-9.5263,0;-3,5.1962,0;-.5,.866,0;4,-8.6603,0;-2.5,4.3301,0;-1,1.7321,0;3.5,-7.7942,0;-2,3.4641,0;-1.5,2.5981,0;3,-6.9282,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;4,-10.3923,0;5.5,-9.5263,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;4.433,-8.4103,0;3.567,-8.9103,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;3.933,-7.5442,0;3.067,-8.0442,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;3.433,-6.6782,0;2.567,-7.1782,0;2.933,-5.8122,0;2.067,-6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;.433,-1.4821,0;-1.299,-1.9821,0;
Duplicates	ChEBI194439_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194439_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194439_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194439_s0.sdf