CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190732_s0 (104636)

Formula C₁₈H₃₂O₃

MW 296.45

InChIKey XTLVZNQEJRQDTP-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 4.8553

PSA 57.53

MR 90.6256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.83834

PM7_Total_Energy_ev -3530.08017

PM7_Electronic_Energy_ev -23946.60097

PM7_Dipole_Debye 2.0488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -0.135

PM7_COSMO_Area_square_ang 407.83

PM7_COSMO_Volue_cubic_ang 421.8

PM7_Electron_Affinity_ev 0.135

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 9.175

PM7_Global_Hardness_ev 4.5875

PM7_Global_Softness_ev 0.21798365122615804

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -1.146875

PM7_Electrophilicity_ev 2.430736376021798

OPENEYE_Name (8~{E},10~{E},12~{S})-12-hydroxyoctadeca-8,10-dienoic acid

SMILES C(=CCCCCCCC(=O)O)C=CC(CCCCCC)O

Canonical_SMILES CCCCCC[C@@H](/C=C/C=C/CCCCCCC(=O)O)O

InChI 1/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+/t17-/m0/s1

AuxInfo 1/1/N:6,9,12,15,7,10,3,13,1,14,16,2,11,17,4,8,18,5,21,19,20/E:(20,21)/F:6,9,12,15,7,10,3,13,1,14,16,2,11,17,4,8,18,5,21,20,19/rA:53cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s5;s6;s7;s8;s9;s10;s11s13;s12;s15;s16;s4s17;d5;s5;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;s20;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;3,6.9282,0;-3.5,-7.7942,0;0,1.7321,0;2.5,6.0622,0;-3,-6.9282,0;.5,2.5981,0;2,5.1962,0;-2.5,-6.0622,0;1,3.4641,0;1.5,4.3301,0;-2,-5.1962,0;-1.5,-4.3301,0;-1,-3.4641,0;-.5,-2.5981,0;4,6.9282,0;2.5,7.7942,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-3.067,-8.0442,0;-3.933,-7.5442,0;-3.75,-8.2272,0;-.433,1.9821,0;.433,1.4821,0;2.933,5.8122,0;2.067,6.3122,0;-3.433,-6.6782,0;-2.567,-7.1782,0;.067,2.8481,0;.933,2.3481,0;2.433,4.9462,0;1.567,5.4462,0;-2.933,-5.8122,0;-2.067,-6.3122,0;.567,3.7141,0;1.433,3.2141,0;1.933,4.0801,0;1.067,4.5801,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;2.75,8.2272,0;.799,-2.8481,0;

Duplicates ChEBI190732_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190732_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190732_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190732_s0.sdf

Formula	C₁₈H₃₂O₃
MW	296.45
InChIKey	XTLVZNQEJRQDTP-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	4.8553
PSA	57.53
MR	90.6256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.83834
PM7_Total_Energy_ev	-3530.08017
PM7_Electronic_Energy_ev	-23946.60097
PM7_Dipole_Debye	2.0488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-0.135
PM7_COSMO_Area_square_ang	407.83
PM7_COSMO_Volue_cubic_ang	421.8
PM7_Electron_Affinity_ev	0.135
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	9.175
PM7_Global_Hardness_ev	4.5875
PM7_Global_Softness_ev	0.21798365122615804
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-1.146875
PM7_Electrophilicity_ev	2.430736376021798
OPENEYE_Name	(8~{E},10~{E},12~{S})-12-hydroxyoctadeca-8,10-dienoic acid
SMILES	C(=CCCCCCCC(=O)O)C=CC(CCCCCC)O
Canonical_SMILES	CCCCCC[C@@H](/C=C/C=C/CCCCCCC(=O)O)O
InChI	1/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+/t17-/m0/s1
AuxInfo	1/1/N:6,9,12,15,7,10,3,13,1,14,16,2,11,17,4,8,18,5,21,19,20/E:(20,21)/F:6,9,12,15,7,10,3,13,1,14,16,2,11,17,4,8,18,5,21,20,19/rA:53cCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s5;s6;s7;s8;s9;s10;s11s13;s12;s15;s16;s4s17;d5;s5;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;s20;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;3,6.9282,0;-3.5,-7.7942,0;0,1.7321,0;2.5,6.0622,0;-3,-6.9282,0;.5,2.5981,0;2,5.1962,0;-2.5,-6.0622,0;1,3.4641,0;1.5,4.3301,0;-2,-5.1962,0;-1.5,-4.3301,0;-1,-3.4641,0;-.5,-2.5981,0;4,6.9282,0;2.5,7.7942,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-3.067,-8.0442,0;-3.933,-7.5442,0;-3.75,-8.2272,0;-.433,1.9821,0;.433,1.4821,0;2.933,5.8122,0;2.067,6.3122,0;-3.433,-6.6782,0;-2.567,-7.1782,0;.067,2.8481,0;.933,2.3481,0;2.433,4.9462,0;1.567,5.4462,0;-2.933,-5.8122,0;-2.067,-6.3122,0;.567,3.7141,0;1.433,3.2141,0;1.933,4.0801,0;1.067,4.5801,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.933,-2.3481,0;2.75,8.2272,0;.799,-2.8481,0;
Duplicates	ChEBI190732_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190732_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190732_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190732_s0.sdf