CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48905 (14111)

Formula C₁₈H₃₀O₄

MW 310.43

InChIKey UYQGVDXDXBAABN-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 5.1286

PSA 66.76

MR 91.6466

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.65279

PM7_Total_Energy_ev -3794.75492

PM7_Electronic_Energy_ev -26361.09817

PM7_Dipole_Debye 2.31634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -0.078

PM7_COSMO_Area_square_ang 405.73

PM7_COSMO_Volue_cubic_ang 435.37

PM7_Electron_Affinity_ev 0.078

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 9.162

PM7_Global_Hardness_ev 4.581

PM7_Global_Softness_ev 0.21829294913774286

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -1.14525

PM7_Electrophilicity_ev 2.369164047151277

OPENEYE_Name (9~{Z},11~{E},13~{S},15~{Z})-13-hydroperoxyoctadeca-9,11,15-trienoic acid

SMILES C(=CCCCCCCCC(=O)O)C=CC(CC=CCC)OO

Canonical_SMILES CC/C=CC[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/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/f/h19H

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/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1

AuxInfo 1/1/N:8,10,5,13,9,15,3,17,1,16,6,2,14,11,4,12,18,7,19,20,21,22/E:(19,20)/F:8,10,5,13,9,15,3,17,1,16,6,2,14,11,4,12,18,7,20,19,21,22/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3;s5s8;s6;s7;s9;s12;s13;s14;s15s16;s4s11;d7;s7;;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;s20;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-4.3301,0;-1.5,-4.3301,0;3.5,7.7942,0;-3.5,-2.5981,0;0,1.7321,0;-3,-3.4641,0;-1,-3.4641,0;3,6.9282,0;.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;4.5,7.7942,0;3,8.6603,0;.366,-4.0981,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-2.75,-4.7631,0;-1.25,-4.7631,0;-3.067,-2.3481,0;-3.933,-2.8481,0;-3.75,-2.1651,0;-.433,1.9821,0;.433,1.4821,0;-2.567,-3.2141,0;-3.433,-3.7141,0;-1.433,-3.2141,0;-.567,-3.7141,0;3.433,6.6782,0;2.567,7.1782,0;.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;3.25,9.0933,0;.799,-4.3481,0;

Duplicates ChEBI48905;ChEBI133986;ChEBI145300_s0;ChEBI183350_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48905.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48905.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48905.sdf

Formula	C₁₈H₃₀O₄
MW	310.43
InChIKey	UYQGVDXDXBAABN-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	5.1286
PSA	66.76
MR	91.6466
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.65279
PM7_Total_Energy_ev	-3794.75492
PM7_Electronic_Energy_ev	-26361.09817
PM7_Dipole_Debye	2.31634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-0.078
PM7_COSMO_Area_square_ang	405.73
PM7_COSMO_Volue_cubic_ang	435.37
PM7_Electron_Affinity_ev	0.078
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	9.162
PM7_Global_Hardness_ev	4.581
PM7_Global_Softness_ev	0.21829294913774286
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-1.14525
PM7_Electrophilicity_ev	2.369164047151277
OPENEYE_Name	(9~{Z},11~{E},13~{S},15~{Z})-13-hydroperoxyoctadeca-9,11,15-trienoic acid
SMILES	C(=CCCCCCCCC(=O)O)C=CC(CC=CCC)OO
Canonical_SMILES	CC/C=CC[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/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/f/h19H
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/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/b9-7-,11-3-,15-12+/t17-/m0/s1
AuxInfo	1/1/N:8,10,5,13,9,15,3,17,1,16,6,2,14,11,4,12,18,7,19,20,21,22/E:(19,20)/F:8,10,5,13,9,15,3,17,1,16,6,2,14,11,4,12,18,7,20,19,21,22/rA:52cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3;s5s8;s6;s7;s9;s12;s13;s14;s15s16;s4s11;d7;s7;;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;s20;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,-4.3301,0;-1.5,-4.3301,0;3.5,7.7942,0;-3.5,-2.5981,0;0,1.7321,0;-3,-3.4641,0;-1,-3.4641,0;3,6.9282,0;.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;4.5,7.7942,0;3,8.6603,0;.366,-4.0981,0;.366,-3.0981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-2.75,-4.7631,0;-1.25,-4.7631,0;-3.067,-2.3481,0;-3.933,-2.8481,0;-3.75,-2.1651,0;-.433,1.9821,0;.433,1.4821,0;-2.567,-3.2141,0;-3.433,-3.7141,0;-1.433,-3.2141,0;-.567,-3.7141,0;3.433,6.6782,0;2.567,7.1782,0;.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;3.25,9.0933,0;.799,-4.3481,0;
Duplicates	ChEBI48905;ChEBI133986;ChEBI145300_s0;ChEBI183350_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48905.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48905.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48905.sdf