CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194435_t0 (107662)

Formula C₁₈H₃₁O₃

MW 295.44

InChIKey IEQLMTRAAYQDSD-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 8

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.2875

PSA 54.37

MR 90.1378

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.18221

PM7_Total_Energy_ev -3518.38512

PM7_Electronic_Energy_ev -26725.38783

PM7_Dipole_Debye 25.98376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.389

PM7_LUMO_Energy_ev 2.135

PM7_COSMO_Area_square_ang 357.21

PM7_COSMO_Volue_cubic_ang 430.94

PM7_Electron_Affinity_ev -2.135

PM7_Ionization_Energy_ev 4.389

PM7_Energy_Gap_ev 6.524

PM7_Global_Hardness_ev 3.262

PM7_Global_Softness_ev 0.30656039239730226

PM7_Chemical_Potential_ev -1.127

PM7_Electronigativity_ev 1.127

PM7_Back_Donation_Energy_ev -0.8155

PM7_Electrophilicity_ev 0.19468562231759656

OPENEYE_Name (~{Z})-10-oxooctadec-12-enoate

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

Canonical_SMILES CCCCC/C=CCC(=O)CCCCCCCCC(=O)O

InChI 1/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21)/p-1/fC18H31O3/q-1

InChI_3D 1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8-

AuxInfo 1/1/N:5,10,14,11,7,17,18,2,15,16,1,12,13,6,8,9,3,4,20,19,21/E:(20,21)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s2;s3;s4;s5;s7;s8;s9;s10s11;s12;s13;s15;s16s17;s4;d3;d4;s1;s2;s5;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;s18;/rC:;-.5,-.866,0;-1,1.7321,0;-10,1.7321,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;-9,1.7321,0;1.5,-4.3301,0;.5,-2.5981,0;-3,1.7321,0;-8,1.7321,0;1,-3.4641,0;-4,1.7321,0;-7,1.7321,0;-5,1.7321,0;-6,1.7321,0;-10.5,.866,0;-.5,2.5981,0;-10.5,2.5981,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2,1.2321,0;-2,2.2321,0;-9,2.2321,0;-9,1.2321,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-3,1.2321,0;-3,2.2321,0;-8,2.2321,0;-8,1.2321,0;1.433,-3.2141,0;.567,-3.7141,0;-4,1.2321,0;-4,2.2321,0;-7,2.2321,0;-7,1.2321,0;-5,1.2321,0;-5,2.2321,0;-6,2.2321,0;-6,1.2321,0;

Duplicates ChEBI194435_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194435_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194435_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194435_t0.sdf

Formula	C₁₈H₃₁O₃
MW	295.44
InChIKey	IEQLMTRAAYQDSD-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	8
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.2875
PSA	54.37
MR	90.1378
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.18221
PM7_Total_Energy_ev	-3518.38512
PM7_Electronic_Energy_ev	-26725.38783
PM7_Dipole_Debye	25.98376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.389
PM7_LUMO_Energy_ev	2.135
PM7_COSMO_Area_square_ang	357.21
PM7_COSMO_Volue_cubic_ang	430.94
PM7_Electron_Affinity_ev	-2.135
PM7_Ionization_Energy_ev	4.389
PM7_Energy_Gap_ev	6.524
PM7_Global_Hardness_ev	3.262
PM7_Global_Softness_ev	0.30656039239730226
PM7_Chemical_Potential_ev	-1.127
PM7_Electronigativity_ev	1.127
PM7_Back_Donation_Energy_ev	-0.8155
PM7_Electrophilicity_ev	0.19468562231759656
OPENEYE_Name	(~{Z})-10-oxooctadec-12-enoate
SMILES	C(=CCCCCC)CC(=O)CCCCCCCCC(=O)[O-]
Canonical_SMILES	CCCCC/C=CCC(=O)CCCCCCCCC(=O)O
InChI	1/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21)/p-1/fC18H31O3/q-1
InChI_3D	1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8-
AuxInfo	1/1/N:5,10,14,11,7,17,18,2,15,16,1,12,13,6,8,9,3,4,20,19,21/E:(20,21)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s3;s2;s3;s4;s5;s7;s8;s9;s10s11;s12;s13;s15;s16s17;s4;d3;d4;s1;s2;s5;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;s18;/rC:;-.5,-.866,0;-1,1.7321,0;-10,1.7321,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;-9,1.7321,0;1.5,-4.3301,0;.5,-2.5981,0;-3,1.7321,0;-8,1.7321,0;1,-3.4641,0;-4,1.7321,0;-7,1.7321,0;-5,1.7321,0;-6,1.7321,0;-10.5,.866,0;-.5,2.5981,0;-10.5,2.5981,0;.5,0,0;-1,-.866,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2,1.2321,0;-2,2.2321,0;-9,2.2321,0;-9,1.2321,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-3,1.2321,0;-3,2.2321,0;-8,2.2321,0;-8,1.2321,0;1.433,-3.2141,0;.567,-3.7141,0;-4,1.2321,0;-4,2.2321,0;-7,2.2321,0;-7,1.2321,0;-5,1.2321,0;-5,2.2321,0;-6,2.2321,0;-6,1.2321,0;
Duplicates	ChEBI194435_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194435_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194435_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194435_t0.sdf