CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194434 (107661)

Formula C₁₈H₃₃O₃

MW 297.46

InChIKey WVYIZGMCLSGZGG-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 5.46

logP 5.0793

PSA 57.53

MR 91.0996

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.83708

PM7_Total_Energy_ev -3545.45487

PM7_Electronic_Energy_ev -27396.01085

PM7_Dipole_Debye 27.08202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.352

PM7_LUMO_Energy_ev 2.691

PM7_COSMO_Area_square_ang 363.74

PM7_COSMO_Volue_cubic_ang 436.42

PM7_Electron_Affinity_ev -2.691

PM7_Ionization_Energy_ev 4.352

PM7_Energy_Gap_ev 7.043

PM7_Global_Hardness_ev 3.5215

PM7_Global_Softness_ev 0.28396989919068577

PM7_Chemical_Potential_ev -0.8305

PM7_Electronigativity_ev 0.8305

PM7_Back_Donation_Energy_ev -0.880375

PM7_Electrophilicity_ev 0.09793131478063326

OPENEYE_Name (~{Z},10~{S})-10-hydroxyoctadec-12-enoate

SMILES C(=CCC(CCCCCCCCC(=O)[O-])O)CCCCC

Canonical_SMILES CCCCC/C=CC[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/h8,11,17,19H,2-7,9-10,12-16H2,1H3,(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/h8,11,17,19H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8-/t17-/m1/s1

AuxInfo 1/1/N:4,8,11,9,5,14,13,1,15,12,2,16,10,6,17,7,18,3,21,19,20/E:(20,21)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s7;s8s9;s10;s12;s13;s14;s15;s16;s6s17;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;5,-10.3923,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;4.5,-9.5263,0;-2,3.4641,0;-1,1.7321,0;4,-8.6603,0;-1.5,2.5981,0;3.5,-7.7942,0;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;6,-10.3923,0;4.5,-11.2583,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.067,-9.7763,0;4.933,-9.2763,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.067,2.8481,0;-1.933,2.3481,0;3.067,-8.0442,0;3.933,-7.5442,0;2.567,-7.1782,0;3.433,-6.6782,0;2.067,-6.3122,0;2.933,-5.8122,0;1.567,-5.4462,0;2.433,-4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;1.366,-1.5981,0;

Duplicates ChEBI194434;ChEBI195300_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194434.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194434.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194434.sdf

Formula	C₁₈H₃₃O₃
MW	297.46
InChIKey	WVYIZGMCLSGZGG-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	5.46
logP	5.0793
PSA	57.53
MR	91.0996
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.83708
PM7_Total_Energy_ev	-3545.45487
PM7_Electronic_Energy_ev	-27396.01085
PM7_Dipole_Debye	27.08202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.352
PM7_LUMO_Energy_ev	2.691
PM7_COSMO_Area_square_ang	363.74
PM7_COSMO_Volue_cubic_ang	436.42
PM7_Electron_Affinity_ev	-2.691
PM7_Ionization_Energy_ev	4.352
PM7_Energy_Gap_ev	7.043
PM7_Global_Hardness_ev	3.5215
PM7_Global_Softness_ev	0.28396989919068577
PM7_Chemical_Potential_ev	-0.8305
PM7_Electronigativity_ev	0.8305
PM7_Back_Donation_Energy_ev	-0.880375
PM7_Electrophilicity_ev	0.09793131478063326
OPENEYE_Name	(~{Z},10~{S})-10-hydroxyoctadec-12-enoate
SMILES	C(=CCC(CCCCCCCCC(=O)[O-])O)CCCCC
Canonical_SMILES	CCCCC/C=CC[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/h8,11,17,19H,2-7,9-10,12-16H2,1H3,(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/h8,11,17,19H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8-/t17-/m1/s1
AuxInfo	1/1/N:4,8,11,9,5,14,13,1,15,12,2,16,10,6,17,7,18,3,21,19,20/E:(20,21)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s7;s8s9;s10;s12;s13;s14;s15;s16;s6s17;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;5,-10.3923,0;-2.5,4.3301,0;-.5,.866,0;0,-1.7321,0;4.5,-9.5263,0;-2,3.4641,0;-1,1.7321,0;4,-8.6603,0;-1.5,2.5981,0;3.5,-7.7942,0;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;6,-10.3923,0;4.5,-11.2583,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.067,-9.7763,0;4.933,-9.2763,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;3.567,-8.9103,0;4.433,-8.4103,0;-1.067,2.8481,0;-1.933,2.3481,0;3.067,-8.0442,0;3.933,-7.5442,0;2.567,-7.1782,0;3.433,-6.6782,0;2.067,-6.3122,0;2.933,-5.8122,0;1.567,-5.4462,0;2.433,-4.9462,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;1.366,-1.5981,0;
Duplicates	ChEBI194434;ChEBI195300_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194434.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194434.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194434.sdf