CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194403 (107649)

Formula C₁₈H₃₃O₄

MW 313.46

InChIKey JOACVYKMIMFTFT-OYSINBLMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 18

Unbranched_Chain 10

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 1

XLogP3 0

XLogP 5.49

logP 5.5766

PSA 66.76

MR 92.5946

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.27876

PM7_Total_Energy_ev -3838.02092

PM7_Electronic_Energy_ev -27602.20613

PM7_Dipole_Debye 30.40508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.315

PM7_LUMO_Energy_ev 2.102

PM7_COSMO_Area_square_ang 415

PM7_COSMO_Volue_cubic_ang 441.74

PM7_Electron_Affinity_ev -2.102

PM7_Ionization_Energy_ev 4.315

PM7_Energy_Gap_ev 6.417

PM7_Global_Hardness_ev 3.2085

PM7_Global_Softness_ev 0.31167212092878294

PM7_Chemical_Potential_ev -1.1065

PM7_Electronigativity_ev 1.1065

PM7_Back_Donation_Energy_ev -0.802125

PM7_Electrophilicity_ev 0.1907966729001091

OPENEYE_Name (~{Z},8~{R})-8-hydroperoxyoctadec-9-enoate

SMILES C(=CC(CCCCCCC(=O)[O-])OO)CCCCCCCC

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

InChI 1/C18H34O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h11,14,17,21H,2-10,12-13,15-16H2,1H3,(H,19,20)/p-1/fC18H33O4/q-1

InChI_3D 1S/C18H34O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h11,14,17,21H,2-10,12-13,15-16H2,1H3,(H,19,20)/b14-11-/t17-/m0/s1

AuxInfo 1/1/N:4,7,10,13,14,11,8,5,15,12,1,16,9,2,17,6,18,3,19,20,21,22/E:(19,20)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s15;s16;s2s17;s3;d3;;s18s21;s1;s2;s4;s4;s4;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;s21;/rC:;-.5,-.866,0;3.5,-7.7942,0;-4,6.9282,0;-.5,.866,0;3,-6.9282,0;-3.5,6.0622,0;-1,1.7321,0;2.5,-6.0622,0;-3,5.1962,0;-1.5,2.5981,0;2,-5.1962,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;4.5,-7.7942,0;3,-8.6603,0;1.7321,-1.7321,0;.866,-1.2321,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;2.567,-7.1782,0;3.433,-6.6782,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.567,-5.4462,0;2.433,-4.9462,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;-.433,-1.9821,0;2.1651,-1.4821,0;

Duplicates ChEBI194403

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194403.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194403.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194403.sdf

Formula	C₁₈H₃₃O₄
MW	313.46
InChIKey	JOACVYKMIMFTFT-OYSINBLMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	18
Unbranched_Chain	10
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	1
XLogP3	0
XLogP	5.49
logP	5.5766
PSA	66.76
MR	92.5946
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.27876
PM7_Total_Energy_ev	-3838.02092
PM7_Electronic_Energy_ev	-27602.20613
PM7_Dipole_Debye	30.40508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.315
PM7_LUMO_Energy_ev	2.102
PM7_COSMO_Area_square_ang	415
PM7_COSMO_Volue_cubic_ang	441.74
PM7_Electron_Affinity_ev	-2.102
PM7_Ionization_Energy_ev	4.315
PM7_Energy_Gap_ev	6.417
PM7_Global_Hardness_ev	3.2085
PM7_Global_Softness_ev	0.31167212092878294
PM7_Chemical_Potential_ev	-1.1065
PM7_Electronigativity_ev	1.1065
PM7_Back_Donation_Energy_ev	-0.802125
PM7_Electrophilicity_ev	0.1907966729001091
OPENEYE_Name	(~{Z},8~{R})-8-hydroperoxyoctadec-9-enoate
SMILES	C(=CC(CCCCCCC(=O)[O-])OO)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=C[C@@H](CCCCCCC(=O)O)OO
InChI	1/C18H34O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h11,14,17,21H,2-10,12-13,15-16H2,1H3,(H,19,20)/p-1/fC18H33O4/q-1
InChI_3D	1S/C18H34O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h11,14,17,21H,2-10,12-13,15-16H2,1H3,(H,19,20)/b14-11-/t17-/m0/s1
AuxInfo	1/1/N:4,7,10,13,14,11,8,5,15,12,1,16,9,2,17,6,18,3,19,20,21,22/E:(19,20)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s15;s16;s2s17;s3;d3;;s18s21;s1;s2;s4;s4;s4;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;s21;/rC:;-.5,-.866,0;3.5,-7.7942,0;-4,6.9282,0;-.5,.866,0;3,-6.9282,0;-3.5,6.0622,0;-1,1.7321,0;2.5,-6.0622,0;-3,5.1962,0;-1.5,2.5981,0;2,-5.1962,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;0,-1.7321,0;4.5,-7.7942,0;3,-8.6603,0;1.7321,-1.7321,0;.866,-1.2321,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;2.567,-7.1782,0;3.433,-6.6782,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.567,-5.4462,0;2.433,-4.9462,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;.567,-3.7141,0;1.433,-3.2141,0;.067,-2.8481,0;.933,-2.3481,0;-.433,-1.9821,0;2.1651,-1.4821,0;
Duplicates	ChEBI194403
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194403.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194403.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194403.sdf