CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194448 (107669)

Formula C₁₈H₃₁O₃

MW 295.44

InChIKey HBFPDKYDZJCBKU-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 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 4.4

logP 4.8553

PSA 57.53

MR 90.6256

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.10447

PM7_Total_Energy_ev -3517.95157

PM7_Electronic_Energy_ev -27203.45229

PM7_Dipole_Debye 17.20141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.56

PM7_LUMO_Energy_ev 3.103

PM7_COSMO_Area_square_ang 356.23

PM7_COSMO_Volue_cubic_ang 437.42

PM7_Electron_Affinity_ev -3.103

PM7_Ionization_Energy_ev 4.56

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -0.7285

PM7_Electronigativity_ev 0.7285

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 0.06925645961111836

OPENEYE_Name (6~{Z},10~{S},12~{Z})-10-hydroxyoctadeca-6,12-dienoate

SMILES C(=CCCC(CC=CCCCCC)O)CCCCC(=O)[O-]

Canonical_SMILES CCCCC/C=C/C[C@H](CC/C=CCCCCC(=O)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/h6,8-9,11,17,19H,2-5,7,10,12-16H2,1H3,(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/h6,8-9,11,17,19H,2-5,7,10,12-16H2,1H3,(H,20,21)/b9-6-,11-8-/t17-/m1/s1

AuxInfo 1/1/N:6,12,17,14,8,1,7,3,2,13,4,9,16,10,15,11,18,5,21,19,20/E:(20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s3;s2;s4;s5;s6;s7;s8;s9;s11s13;s12s14;s10s15;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:;-.5,-.866,0;-6,-1.7321,0;-5.5,-.866,0;-2.5,4.3301,0;-11,-1.7321,0;-.5,.866,0;-7,-1.7321,0;-1.5,-.866,0;-4.5,-.866,0;-2,3.4641,0;-10,-1.7321,0;-1,1.7321,0;-8,-1.7321,0;-2.5,-.866,0;-1.5,2.5981,0;-9,-1.7321,0;-3.5,-.866,0;-3.5,4.3301,0;-2,5.1962,0;-3.5,-1.866,0;.5,0,0;-.25,-1.299,0;-5.75,-2.1651,0;-5.75,-.433,0;-11,-1.2321,0;-11,-2.2321,0;-11.5,-1.7321,0;-.933,.616,0;-.067,1.116,0;-7,-1.2321,0;-7,-2.2321,0;-1.5,-.366,0;-1.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-10,-2.2321,0;-10,-1.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-8,-1.2321,0;-8,-2.2321,0;-2.5,-.366,0;-2.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-9,-2.2321,0;-9,-1.2321,0;-3.5,-.366,0;-3.933,-2.116,0;

Duplicates ChEBI194448

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194448.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194448.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194448.sdf

Formula	C₁₈H₃₁O₃
MW	295.44
InChIKey	HBFPDKYDZJCBKU-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	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	4.4
logP	4.8553
PSA	57.53
MR	90.6256
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.10447
PM7_Total_Energy_ev	-3517.95157
PM7_Electronic_Energy_ev	-27203.45229
PM7_Dipole_Debye	17.20141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.56
PM7_LUMO_Energy_ev	3.103
PM7_COSMO_Area_square_ang	356.23
PM7_COSMO_Volue_cubic_ang	437.42
PM7_Electron_Affinity_ev	-3.103
PM7_Ionization_Energy_ev	4.56
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-0.7285
PM7_Electronigativity_ev	0.7285
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	0.06925645961111836
OPENEYE_Name	(6~{Z},10~{S},12~{Z})-10-hydroxyoctadeca-6,12-dienoate
SMILES	C(=CCCC(CC=CCCCCC)O)CCCCC(=O)[O-]
Canonical_SMILES	CCCCC/C=C/C[C@H](CC/C=CCCCCC(=O)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/h6,8-9,11,17,19H,2-5,7,10,12-16H2,1H3,(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/h6,8-9,11,17,19H,2-5,7,10,12-16H2,1H3,(H,20,21)/b9-6-,11-8-/t17-/m1/s1
AuxInfo	1/1/N:6,12,17,14,8,1,7,3,2,13,4,9,16,10,15,11,18,5,21,19,20/E:(20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s3;s2;s4;s5;s6;s7;s8;s9;s11s13;s12s14;s10s15;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:;-.5,-.866,0;-6,-1.7321,0;-5.5,-.866,0;-2.5,4.3301,0;-11,-1.7321,0;-.5,.866,0;-7,-1.7321,0;-1.5,-.866,0;-4.5,-.866,0;-2,3.4641,0;-10,-1.7321,0;-1,1.7321,0;-8,-1.7321,0;-2.5,-.866,0;-1.5,2.5981,0;-9,-1.7321,0;-3.5,-.866,0;-3.5,4.3301,0;-2,5.1962,0;-3.5,-1.866,0;.5,0,0;-.25,-1.299,0;-5.75,-2.1651,0;-5.75,-.433,0;-11,-1.2321,0;-11,-2.2321,0;-11.5,-1.7321,0;-.933,.616,0;-.067,1.116,0;-7,-1.2321,0;-7,-2.2321,0;-1.5,-.366,0;-1.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-1.567,3.7141,0;-2.433,3.2141,0;-10,-2.2321,0;-10,-1.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-8,-1.2321,0;-8,-2.2321,0;-2.5,-.366,0;-2.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-9,-2.2321,0;-9,-1.2321,0;-3.5,-.366,0;-3.933,-2.116,0;
Duplicates	ChEBI194448
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194448.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194448.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194448.sdf