CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194458 (107677)

Formula C₁₈H₃₁O₃

MW 295.44

InChIKey YGKJJUMHBUARLK-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 13

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 5.63

logP 4.8553

PSA 57.53

MR 90.6256

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.4174

PM7_Total_Energy_ev -3517.88164

PM7_Electronic_Energy_ev -24800.70956

PM7_Dipole_Debye 21.7801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.47

PM7_LUMO_Energy_ev 2.213

PM7_COSMO_Area_square_ang 398.71

PM7_COSMO_Volue_cubic_ang 420.01

PM7_Electron_Affinity_ev -2.213

PM7_Ionization_Energy_ev 4.47

PM7_Energy_Gap_ev 6.683

PM7_Global_Hardness_ev 3.3415

PM7_Global_Softness_ev 0.2992667963489451

PM7_Chemical_Potential_ev -1.1285

PM7_Electronigativity_ev 1.1285

PM7_Back_Donation_Energy_ev -0.835375

PM7_Electrophilicity_ev 0.19055996558431842

OPENEYE_Name (5~{S},6~{E},8~{Z})-5-hydroxyoctadeca-6,8-dienoate

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

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

InChI 1/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14,17,19H,2-9,13,15-16H2,1H3,(H,20,21)/p-1/fC18H31O3/q-1

InChI_3D 1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14,17,19H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10-,14-12+/t17-/m1/s1

AuxInfo 1/1/N:6,9,12,14,16,15,13,10,7,3,1,2,11,4,17,8,18,5,21,19,20/E:(20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s5;s6;s7;s8;s9;s10;s12;s13;s14s15;s11;s4s17;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;-.5,.866,0;0,-1.7321,0;-2.5,-6.0622,0;4,8.6603,0;0,1.7321,0;-2,-5.1962,0;3.5,7.7942,0;.5,2.5981,0;-1.5,-4.3301,0;3,6.9282,0;1,3.4641,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-1,-3.4641,0;-.5,-2.5981,0;-2,-6.9282,0;-3.5,-6.0622,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-4.9462,0;-1.567,-5.4462,0;3.933,7.5442,0;3.067,8.0442,0;.067,2.8481,0;.933,2.3481,0;-1.933,-4.0801,0;-1.067,-4.5801,0;3.433,6.6782,0;2.567,7.1782,0;.567,3.7141,0;1.433,3.2141,0;2.933,5.8122,0;2.067,6.3122,0;1.067,4.5801,0;1.933,4.0801,0;2.433,4.9462,0;1.567,5.4462,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;.799,-2.8481,0;

Duplicates ChEBI194458

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194458.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194458.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194458.sdf

Formula	C₁₈H₃₁O₃
MW	295.44
InChIKey	YGKJJUMHBUARLK-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	13
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	5.63
logP	4.8553
PSA	57.53
MR	90.6256
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.4174
PM7_Total_Energy_ev	-3517.88164
PM7_Electronic_Energy_ev	-24800.70956
PM7_Dipole_Debye	21.7801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.47
PM7_LUMO_Energy_ev	2.213
PM7_COSMO_Area_square_ang	398.71
PM7_COSMO_Volue_cubic_ang	420.01
PM7_Electron_Affinity_ev	-2.213
PM7_Ionization_Energy_ev	4.47
PM7_Energy_Gap_ev	6.683
PM7_Global_Hardness_ev	3.3415
PM7_Global_Softness_ev	0.2992667963489451
PM7_Chemical_Potential_ev	-1.1285
PM7_Electronigativity_ev	1.1285
PM7_Back_Donation_Energy_ev	-0.835375
PM7_Electrophilicity_ev	0.19055996558431842
OPENEYE_Name	(5~{S},6~{E},8~{Z})-5-hydroxyoctadeca-6,8-dienoate
SMILES	C(=CCCCCCCCCC)C=CC(CCCC(=O)[O-])O
Canonical_SMILES	CCCCCCCCC/C=CC=C[C@H](CCCC(=O)O)O
InChI	1/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14,17,19H,2-9,13,15-16H2,1H3,(H,20,21)/p-1/fC18H31O3/q-1
InChI_3D	1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14,17,19H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10-,14-12+/t17-/m1/s1
AuxInfo	1/1/N:6,9,12,14,16,15,13,10,7,3,1,2,11,4,17,8,18,5,21,19,20/E:(20,21)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s5;s6;s7;s8;s9;s10;s12;s13;s14s15;s11;s4s17;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;-.5,.866,0;0,-1.7321,0;-2.5,-6.0622,0;4,8.6603,0;0,1.7321,0;-2,-5.1962,0;3.5,7.7942,0;.5,2.5981,0;-1.5,-4.3301,0;3,6.9282,0;1,3.4641,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-1,-3.4641,0;-.5,-2.5981,0;-2,-6.9282,0;-3.5,-6.0622,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;-.433,1.9821,0;.433,1.4821,0;-2.433,-4.9462,0;-1.567,-5.4462,0;3.933,7.5442,0;3.067,8.0442,0;.067,2.8481,0;.933,2.3481,0;-1.933,-4.0801,0;-1.067,-4.5801,0;3.433,6.6782,0;2.567,7.1782,0;.567,3.7141,0;1.433,3.2141,0;2.933,5.8122,0;2.067,6.3122,0;1.067,4.5801,0;1.933,4.0801,0;2.433,4.9462,0;1.567,5.4462,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;.799,-2.8481,0;
Duplicates	ChEBI194458
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194458.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194458.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194458.sdf