CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194406 (107650)

Formula C₁₈H₂₉O₄

MW 309.42

InChIKey RDHSVEGFAYBNGG-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 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 0

XLogP3 0

XLogP 4.18

logP 5.1286

PSA 66.76

MR 91.6466

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.87363

PM7_Total_Energy_ev -3782.49055

PM7_Electronic_Energy_ev -27784.95569

PM7_Dipole_Debye 35.95527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.361

PM7_LUMO_Energy_ev 1.993

PM7_COSMO_Area_square_ang 369.63

PM7_COSMO_Volue_cubic_ang 433.12

PM7_Electron_Affinity_ev -1.993

PM7_Ionization_Energy_ev 4.361

PM7_Energy_Gap_ev 6.354

PM7_Global_Hardness_ev 3.177

PM7_Global_Softness_ev 0.3147623544224111

PM7_Chemical_Potential_ev -1.184

PM7_Electronigativity_ev 1.184

PM7_Back_Donation_Energy_ev -0.79425

PM7_Electrophilicity_ev 0.22062574756059175

OPENEYE_Name (8~{R},9~{Z},12~{Z},15~{Z})-8-hydroperoxyoctadeca-9,12,15-trienoate

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

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

InChI 1/C18H30O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h3-4,6-7,11,14,17,21H,2,5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/fC18H29O4/q-1

InChI_3D 1S/C18H30O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h3-4,6-7,11,14,17,21H,2,5,8-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,7-6-,14-11-/t17-/m0/s1

AuxInfo 1/1/N:8,11,5,3,9,1,2,10,15,14,4,16,13,6,17,12,18,7,19,20,21,22/E:(19,20)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s7;s12;s13;s14;s15;s16;s6s17;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;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;3.5,-9.5263,0;3,-8.6603,0;2.5,-7.7942,0;2,-6.9282,0;1.5,-6.0622,0;1,-5.1962,0;.5,-4.3301,0;5,-10.3923,0;3.5,-11.2583,0;2.2321,-4.3301,0;1.366,-3.8301,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;3.067,-9.7763,0;3.933,-9.2763,0;2.567,-8.9103,0;3.433,-8.4103,0;2.067,-8.0442,0;2.933,-7.5442,0;1.567,-7.1782,0;2.433,-6.6782,0;1.067,-6.3122,0;1.933,-5.8122,0;.567,-5.4462,0;1.433,-4.9462,0;.067,-4.5801,0;2.6651,-4.0801,0;

Duplicates ChEBI194406

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194406.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194406.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194406.sdf

Formula	C₁₈H₂₉O₄
MW	309.42
InChIKey	RDHSVEGFAYBNGG-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	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	0
XLogP3	0
XLogP	4.18
logP	5.1286
PSA	66.76
MR	91.6466
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.87363
PM7_Total_Energy_ev	-3782.49055
PM7_Electronic_Energy_ev	-27784.95569
PM7_Dipole_Debye	35.95527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.361
PM7_LUMO_Energy_ev	1.993
PM7_COSMO_Area_square_ang	369.63
PM7_COSMO_Volue_cubic_ang	433.12
PM7_Electron_Affinity_ev	-1.993
PM7_Ionization_Energy_ev	4.361
PM7_Energy_Gap_ev	6.354
PM7_Global_Hardness_ev	3.177
PM7_Global_Softness_ev	0.3147623544224111
PM7_Chemical_Potential_ev	-1.184
PM7_Electronigativity_ev	1.184
PM7_Back_Donation_Energy_ev	-0.79425
PM7_Electrophilicity_ev	0.22062574756059175
OPENEYE_Name	(8~{R},9~{Z},12~{Z},15~{Z})-8-hydroperoxyoctadeca-9,12,15-trienoate
SMILES	C(=CCC=CC(CCCCCCC(=O)[O-])OO)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=C[C@@H](CCCCCCC(=O)O)OO
InChI	1/C18H30O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h3-4,6-7,11,14,17,21H,2,5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/fC18H29O4/q-1
InChI_3D	1S/C18H30O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h3-4,6-7,11,14,17,21H,2,5,8-10,12-13,15-16H2,1H3,(H,19,20)/b4-3-,7-6-,14-11-/t17-/m0/s1
AuxInfo	1/1/N:8,11,5,3,9,1,2,10,15,14,4,16,13,6,17,12,18,7,19,20,21,22/E:(19,20)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5s8;s7;s12;s13;s14;s15;s16;s6s17;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;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4,-10.3923,0;-1.5,4.3301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;3.5,-9.5263,0;3,-8.6603,0;2.5,-7.7942,0;2,-6.9282,0;1.5,-6.0622,0;1,-5.1962,0;.5,-4.3301,0;5,-10.3923,0;3.5,-11.2583,0;2.2321,-4.3301,0;1.366,-3.8301,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;3.067,-9.7763,0;3.933,-9.2763,0;2.567,-8.9103,0;3.433,-8.4103,0;2.067,-8.0442,0;2.933,-7.5442,0;1.567,-7.1782,0;2.433,-6.6782,0;1.067,-6.3122,0;1.933,-5.8122,0;.567,-5.4462,0;1.433,-4.9462,0;.067,-4.5801,0;2.6651,-4.0801,0;
Duplicates	ChEBI194406
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194406.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194406.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194406.sdf