CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194451 (107672)

Formula C₁₈H₃₁O₄

MW 311.44

InChIKey UEUMZUDZOYTZTE-JVINCDQDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 17

Unbranched_Chain 13

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 5.24

logP 5.3526

PSA 66.76

MR 92.1206

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.6464

PM7_Total_Energy_ev -3810.38826

PM7_Electronic_Energy_ev -29057.36291

PM7_Dipole_Debye 10.83664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.553

PM7_LUMO_Energy_ev 2.133

PM7_COSMO_Area_square_ang 375.01

PM7_COSMO_Volue_cubic_ang 444.91

PM7_Electron_Affinity_ev -2.133

PM7_Ionization_Energy_ev 4.553

PM7_Energy_Gap_ev 6.686

PM7_Global_Hardness_ev 3.343

PM7_Global_Softness_ev 0.2991325157044571

PM7_Chemical_Potential_ev -1.21

PM7_Electronigativity_ev 1.21

PM7_Back_Donation_Energy_ev -0.83575

PM7_Electrophilicity_ev 0.2189799581214478

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

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

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

InChI 1/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(22-21)15-13-16-18(19)20/h10-12,14,17,21H,2-9,13,15-16H2,1H3,(H,19,20)/p-1/fC18H31O4/q-1

InChI_3D 1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(22-21)15-13-16-18(19)20/h10-12,14,17,21H,2-9,13,15-16H2,1H3,(H,19,20)/b11-10-,14-12+/t17-/m1/s1

AuxInfo 1/1/N:6,9,12,14,16,15,13,10,7,3,1,2,11,4,17,8,18,5,19,20,21,22/E:(19,20)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s5;s6;s7;s8;s9;s10;s12;s13;s14s15;s11;s4s17;s5;d5;;s18s21;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,-4.0981,0;.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,-4.3481,0;

Duplicates ChEBI194451

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194451.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194451.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194451.sdf

Formula	C₁₈H₃₁O₄
MW	311.44
InChIKey	UEUMZUDZOYTZTE-JVINCDQDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	17
Unbranched_Chain	13
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	5.24
logP	5.3526
PSA	66.76
MR	92.1206
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.6464
PM7_Total_Energy_ev	-3810.38826
PM7_Electronic_Energy_ev	-29057.36291
PM7_Dipole_Debye	10.83664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.553
PM7_LUMO_Energy_ev	2.133
PM7_COSMO_Area_square_ang	375.01
PM7_COSMO_Volue_cubic_ang	444.91
PM7_Electron_Affinity_ev	-2.133
PM7_Ionization_Energy_ev	4.553
PM7_Energy_Gap_ev	6.686
PM7_Global_Hardness_ev	3.343
PM7_Global_Softness_ev	0.2991325157044571
PM7_Chemical_Potential_ev	-1.21
PM7_Electronigativity_ev	1.21
PM7_Back_Donation_Energy_ev	-0.83575
PM7_Electrophilicity_ev	0.2189799581214478
OPENEYE_Name	(5~{S},6~{E},8~{Z})-5-hydroperoxyoctadeca-6,8-dienoate
SMILES	C(=CCCCCCCCCC)C=CC(CCCC(=O)[O-])OO
Canonical_SMILES	CCCCCCCCC/C=CC=C[C@H](CCCC(=O)O)OO
InChI	1/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(22-21)15-13-16-18(19)20/h10-12,14,17,21H,2-9,13,15-16H2,1H3,(H,19,20)/p-1/fC18H31O4/q-1
InChI_3D	1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(22-21)15-13-16-18(19)20/h10-12,14,17,21H,2-9,13,15-16H2,1H3,(H,19,20)/b11-10-,14-12+/t17-/m1/s1
AuxInfo	1/1/N:6,9,12,14,16,15,13,10,7,3,1,2,11,4,17,8,18,5,19,20,21,22/E:(19,20)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s5;s6;s7;s8;s9;s10;s12;s13;s14s15;s11;s4s17;s5;d5;;s18s21;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,-4.0981,0;.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,-4.3481,0;
Duplicates	ChEBI194451
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194451.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194451.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194451.sdf