CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36435 (11833)

Formula C₁₈H₂₉O₄

MW 309.42

InChIKey UKAYSZOBJMGOTG-APEPAYSFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 16

Unbranched_Chain 11

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 5.1286

PSA 66.76

MR 91.6466

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.32316

PM7_Total_Energy_ev -3782.62551

PM7_Electronic_Energy_ev -27327.14076

PM7_Dipole_Debye 32.68816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.372

PM7_LUMO_Energy_ev 1.345

PM7_COSMO_Area_square_ang 379.26

PM7_COSMO_Volue_cubic_ang 439.44

PM7_Electron_Affinity_ev -1.345

PM7_Ionization_Energy_ev 4.372

PM7_Energy_Gap_ev 5.717

PM7_Global_Hardness_ev 2.8585

PM7_Global_Softness_ev 0.34983382893125764

PM7_Chemical_Potential_ev -1.5135

PM7_Electronigativity_ev 1.5135

PM7_Back_Donation_Energy_ev -0.714625

PM7_Electrophilicity_ev 0.4006790711911842

OPENEYE_Name (9~{Z},11~{E},13~{S},14~{Z})-13-hydroperoxyoctadeca-9,11,14-trienoate

SMILES C(=CCCCCCCCC(=O)[O-])C=CC(C=CCCC)OO

Canonical_SMILES CCC/C=C[C@@H](/C=C/C=CCCCCCCCC(=O)O)OO

InChI 1/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/p-1/fC18H29O4/q-1

InChI_3D 1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/b9-7-,14-11-,15-12+/t17-/m0/s1

AuxInfo 1/1/N:8,12,10,13,9,15,3,17,1,16,5,2,14,6,4,11,18,7,19,20,21,22/E:(19,20)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3;s5;s7;s8s10;s9;s11;s13;s14;s15s16;s4s6;s7;d7;;s18s21;s1;s2;s3;s4;s5;s6;s8;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,-3.4641,0;-1,-3.4641,0;3.5,7.7942,0;-3.5,-6.0622,0;0,1.7321,0;-2.5,-4.3301,0;3,6.9282,0;-3,-5.1962,0;.5,2.5981,0;2.5,6.0622,0;1,3.4641,0;2,5.1962,0;1.5,4.3301,0;-.5,-2.5981,0;3,8.6603,0;4.5,7.7942,0;.366,-4.0981,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-2.25,-3.0311,0;-.75,-3.8971,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-.433,1.9821,0;.433,1.4821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;3.433,6.6782,0;2.567,7.1782,0;-3.433,-4.9462,0;-2.567,-5.4462,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;1.067,4.5801,0;1.933,4.0801,0;-.933,-2.3481,0;.799,-4.3481,0;

Duplicates ChEBI36435

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36435.sdf

Formula	C₁₈H₂₉O₄
MW	309.42
InChIKey	UKAYSZOBJMGOTG-APEPAYSFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	16
Unbranched_Chain	11
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	5.1286
PSA	66.76
MR	91.6466
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.32316
PM7_Total_Energy_ev	-3782.62551
PM7_Electronic_Energy_ev	-27327.14076
PM7_Dipole_Debye	32.68816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.372
PM7_LUMO_Energy_ev	1.345
PM7_COSMO_Area_square_ang	379.26
PM7_COSMO_Volue_cubic_ang	439.44
PM7_Electron_Affinity_ev	-1.345
PM7_Ionization_Energy_ev	4.372
PM7_Energy_Gap_ev	5.717
PM7_Global_Hardness_ev	2.8585
PM7_Global_Softness_ev	0.34983382893125764
PM7_Chemical_Potential_ev	-1.5135
PM7_Electronigativity_ev	1.5135
PM7_Back_Donation_Energy_ev	-0.714625
PM7_Electrophilicity_ev	0.4006790711911842
OPENEYE_Name	(9~{Z},11~{E},13~{S},14~{Z})-13-hydroperoxyoctadeca-9,11,14-trienoate
SMILES	C(=CCCCCCCCC(=O)[O-])C=CC(C=CCCC)OO
Canonical_SMILES	CCC/C=C[C@@H](/C=C/C=CCCCCCCCC(=O)O)OO
InChI	1/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/p-1/fC18H29O4/q-1
InChI_3D	1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/b9-7-,14-11-,15-12+/t17-/m0/s1
AuxInfo	1/1/N:8,12,10,13,9,15,3,17,1,16,5,2,14,6,4,11,18,7,19,20,21,22/E:(19,20)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3;s5;s7;s8s10;s9;s11;s13;s14;s15s16;s4s6;s7;d7;;s18s21;s1;s2;s3;s4;s5;s6;s8;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,-3.4641,0;-1,-3.4641,0;3.5,7.7942,0;-3.5,-6.0622,0;0,1.7321,0;-2.5,-4.3301,0;3,6.9282,0;-3,-5.1962,0;.5,2.5981,0;2.5,6.0622,0;1,3.4641,0;2,5.1962,0;1.5,4.3301,0;-.5,-2.5981,0;3,8.6603,0;4.5,7.7942,0;.366,-4.0981,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-2.25,-3.0311,0;-.75,-3.8971,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-.433,1.9821,0;.433,1.4821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;3.433,6.6782,0;2.567,7.1782,0;-3.433,-4.9462,0;-2.567,-5.4462,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;1.067,4.5801,0;1.933,4.0801,0;-.933,-2.3481,0;.799,-4.3481,0;
Duplicates	ChEBI36435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36435.sdf