CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194441_s0 (107666)

Formula C₁₈H₃₁O₃

MW 295.44

InChIKey LTOHDWWJWIVOOP-FLNGTLEANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 16

Unbranched_Chain 14

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 0

XLogP3 0

XLogP 4.81

logP 4.8553

PSA 57.53

MR 90.6256

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.65372

PM7_Total_Energy_ev -3517.73972

PM7_Electronic_Energy_ev -26999.51681

PM7_Dipole_Debye 28.20465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.39

PM7_LUMO_Energy_ev 2.517

PM7_COSMO_Area_square_ang 360.35

PM7_COSMO_Volue_cubic_ang 433.42

PM7_Electron_Affinity_ev -2.517

PM7_Ionization_Energy_ev 4.39

PM7_Energy_Gap_ev 6.907

PM7_Global_Hardness_ev 3.4535

PM7_Global_Softness_ev 0.2895613146083683

PM7_Chemical_Potential_ev -0.9365

PM7_Electronigativity_ev 0.9365

PM7_Back_Donation_Energy_ev -0.863375

PM7_Electrophilicity_ev 0.12697730563196757

OPENEYE_Name (9~{Z},12~{Z},16~{S})-16-hydroxyoctadeca-9,12-dienoate

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

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

InChI 1/C18H32O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,17,19H,2,4,6-8,10,12-16H2,1H3,(H,20,21)/p-1/fC18H31O3/q-1

InChI_3D 1S/C18H32O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,17,19H,2,4,6-8,10,12-16H2,1H3,(H,20,21)/b5-3-,11-9-/t17-/m0/s1

AuxInfo 1/1/N:6,11,3,8,1,12,7,15,2,17,4,16,9,14,13,10,18,5,21,19,20/E:(20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s12;s14;s15s16;s11s13;s5;d5;s18;s1;s2;s3;s4;s6;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;3.5,-7.7942,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;3,-6.9282,0;3.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;2.5,2.5981,0;4.5,-7.7942,0;3,-8.6603,0;2.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;3.5,3.0981,0;3.5,2.0981,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;2.5,2.0981,0;2.933,3.8481,0;

Duplicates ChEBI194441_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194441_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194441_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194441_s0.sdf

Formula	C₁₈H₃₁O₃
MW	295.44
InChIKey	LTOHDWWJWIVOOP-FLNGTLEANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	16
Unbranched_Chain	14
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	0
XLogP3	0
XLogP	4.81
logP	4.8553
PSA	57.53
MR	90.6256
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.65372
PM7_Total_Energy_ev	-3517.73972
PM7_Electronic_Energy_ev	-26999.51681
PM7_Dipole_Debye	28.20465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.39
PM7_LUMO_Energy_ev	2.517
PM7_COSMO_Area_square_ang	360.35
PM7_COSMO_Volue_cubic_ang	433.42
PM7_Electron_Affinity_ev	-2.517
PM7_Ionization_Energy_ev	4.39
PM7_Energy_Gap_ev	6.907
PM7_Global_Hardness_ev	3.4535
PM7_Global_Softness_ev	0.2895613146083683
PM7_Chemical_Potential_ev	-0.9365
PM7_Electronigativity_ev	0.9365
PM7_Back_Donation_Energy_ev	-0.863375
PM7_Electrophilicity_ev	0.12697730563196757
OPENEYE_Name	(9~{Z},12~{Z},16~{S})-16-hydroxyoctadeca-9,12-dienoate
SMILES	C(=CCCCCCCCC(=O)[O-])CC=CCCC(CC)O
Canonical_SMILES	CC[C@@H](CC/C=CC/C=CCCCCCCCC(=O)O)O
InChI	1/C18H32O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,17,19H,2,4,6-8,10,12-16H2,1H3,(H,20,21)/p-1/fC18H31O3/q-1
InChI_3D	1S/C18H32O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,17,19H,2,4,6-8,10,12-16H2,1H3,(H,20,21)/b5-3-,11-9-/t17-/m0/s1
AuxInfo	1/1/N:6,11,3,8,1,12,7,15,2,17,4,16,9,14,13,10,18,5,21,19,20/E:(20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s12;s14;s15s16;s11s13;s5;d5;s18;s1;s2;s3;s4;s6;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;3.5,-7.7942,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;3,-6.9282,0;3.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;2.5,-6.0622,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;2.5,2.5981,0;4.5,-7.7942,0;3,-8.6603,0;2.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;3.5,3.0981,0;3.5,2.0981,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;2.067,-6.3122,0;2.933,-5.8122,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;2.5,2.0981,0;2.933,3.8481,0;
Duplicates	ChEBI194441_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194441_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194441_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194441_s0.sdf