CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184863_s0 (99554)

Formula C₁₈H₃₄O₆

MW 346.46

InChIKey XKOSMZYONOMNMT-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 20

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.5182

PSA 107.22

MR 94.9182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.71223

PM7_Total_Energy_ev -4440.54155

PM7_Electronic_Energy_ev -35445.44049

PM7_Dipole_Debye 1.80546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev 0.315

PM7_COSMO_Area_square_ang 389.73

PM7_COSMO_Volue_cubic_ang 477.37

PM7_Electron_Affinity_ev -0.315

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 10.231

PM7_Global_Hardness_ev 5.1155

PM7_Global_Softness_ev 0.19548431238393119

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -1.278875

PM7_Electrophilicity_ev 2.252448465448148

OPENEYE_Name (~{E},9~{S},12~{S},13~{S})-9-hydroperoxy-12,13-dihydroxy-octadec-10-enoic acid

SMILES C(=CC(C(CCCCC)O)O)C(CCCCCCCC(=O)O)OO

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

InChI 1/C18H34O6/c1-2-3-7-11-16(19)17(20)14-13-15(24-23)10-8-5-4-6-9-12-18(21)22/h13-17,19-20,23H,2-12H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H34O6/c1-2-3-7-11-16(19)17(20)14-13-15(24-23)10-8-5-4-6-9-12-18(21)22/h13-17,19-20,23H,2-12H2,1H3,(H,21,22)/b14-13+/t15-,16-,17-/m0/s1

AuxInfo 1/1/N:4,6,8,10,11,9,13,12,7,14,15,5,1,2,16,18,17,3,22,21,19,20,23,24/E:(21,22)/F:4,6,8,10,11,9,13,12,7,14,15,5,1,2,16,18,17,3,22,21,20,19,23,24/rA:58cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;s5;s6;s7;s9;s10;s11;s8;s12;s13;s1s14;s2;s15s17;d3;s3;s17;s18;;s16s23;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;s17;s18;s20;s21;s22;s23;/rC:;-.5,-.866,0;-4.5,7.7942,0;3,-6.9282,0;-4,6.9282,0;2.5,-6.0622,0;-3.5,6.0622,0;2,-5.1962,0;-3,5.1962,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;1.5,-4.3301,0;-1,1.7321,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;-4,8.6603,0;-5.5,7.7942,0;-.866,-2.2321,0;1.366,-2.0981,0;-2.2321,.866,0;-1.366,.366,0;.5,0,0;-1,-.866,0;2.567,-7.1782,0;3.433,-6.6782,0;3.25,-7.3612,0;-3.567,7.1782,0;-4.433,6.6782,0;2.933,-5.8122,0;2.067,-6.3122,0;-3.067,6.3122,0;-3.933,5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;1.433,-3.2141,0;.567,-3.7141,0;-.067,1.116,0;.433,-1.4821,0;.067,-2.8481,0;-5.75,8.2272,0;-1.299,-1.9821,0;1.799,-2.3481,0;-2.6651,.616,0;

Duplicates ChEBI184863_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184863_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184863_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184863_s0.sdf

Formula	C₁₈H₃₄O₆
MW	346.46
InChIKey	XKOSMZYONOMNMT-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	20
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.5182
PSA	107.22
MR	94.9182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.71223
PM7_Total_Energy_ev	-4440.54155
PM7_Electronic_Energy_ev	-35445.44049
PM7_Dipole_Debye	1.80546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	0.315
PM7_COSMO_Area_square_ang	389.73
PM7_COSMO_Volue_cubic_ang	477.37
PM7_Electron_Affinity_ev	-0.315
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	10.231
PM7_Global_Hardness_ev	5.1155
PM7_Global_Softness_ev	0.19548431238393119
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-1.278875
PM7_Electrophilicity_ev	2.252448465448148
OPENEYE_Name	(~{E},9~{S},12~{S},13~{S})-9-hydroperoxy-12,13-dihydroxy-octadec-10-enoic acid
SMILES	C(=CC(C(CCCCC)O)O)C(CCCCCCCC(=O)O)OO
Canonical_SMILES	CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)OO)O)O
InChI	1/C18H34O6/c1-2-3-7-11-16(19)17(20)14-13-15(24-23)10-8-5-4-6-9-12-18(21)22/h13-17,19-20,23H,2-12H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H34O6/c1-2-3-7-11-16(19)17(20)14-13-15(24-23)10-8-5-4-6-9-12-18(21)22/h13-17,19-20,23H,2-12H2,1H3,(H,21,22)/b14-13+/t15-,16-,17-/m0/s1
AuxInfo	1/1/N:4,6,8,10,11,9,13,12,7,14,15,5,1,2,16,18,17,3,22,21,19,20,23,24/E:(21,22)/F:4,6,8,10,11,9,13,12,7,14,15,5,1,2,16,18,17,3,22,21,20,19,23,24/rA:58cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;s4;s5;s6;s7;s9;s10;s11;s8;s12;s13;s1s14;s2;s15s17;d3;s3;s17;s18;;s16s23;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;s17;s18;s20;s21;s22;s23;/rC:;-.5,-.866,0;-4.5,7.7942,0;3,-6.9282,0;-4,6.9282,0;2.5,-6.0622,0;-3.5,6.0622,0;2,-5.1962,0;-3,5.1962,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;1.5,-4.3301,0;-1,1.7321,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;-4,8.6603,0;-5.5,7.7942,0;-.866,-2.2321,0;1.366,-2.0981,0;-2.2321,.866,0;-1.366,.366,0;.5,0,0;-1,-.866,0;2.567,-7.1782,0;3.433,-6.6782,0;3.25,-7.3612,0;-3.567,7.1782,0;-4.433,6.6782,0;2.933,-5.8122,0;2.067,-6.3122,0;-3.067,6.3122,0;-3.933,5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;1.433,-3.2141,0;.567,-3.7141,0;-.067,1.116,0;.433,-1.4821,0;.067,-2.8481,0;-5.75,8.2272,0;-1.299,-1.9821,0;1.799,-2.3481,0;-2.6651,.616,0;
Duplicates	ChEBI184863_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184863_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184863_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184863_s0.sdf