CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194417 (107657)

Formula C₁₈H₃₁O₅

MW 327.44

InChIKey IBWCHSVKKKGXHJ-JNYHXEOINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.5638

PSA 79.29

MR 91.5656

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.48928

PM7_Total_Energy_ev -4104.89503

PM7_Electronic_Energy_ev -29094.04843

PM7_Dipole_Debye 39.88193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.387

PM7_LUMO_Energy_ev 1.837

PM7_COSMO_Area_square_ang 416.98

PM7_COSMO_Volue_cubic_ang 444.57

PM7_Electron_Affinity_ev -1.837

PM7_Ionization_Energy_ev 4.387

PM7_Energy_Gap_ev 6.224

PM7_Global_Hardness_ev 3.112

PM7_Global_Softness_ev 0.3213367609254499

PM7_Chemical_Potential_ev -1.275

PM7_Electronigativity_ev 1.275

PM7_Back_Donation_Energy_ev -0.778

PM7_Electrophilicity_ev 0.26118653598971725

OPENEYE_Name (~{E},10~{R})-10-hydroperoxy-11-[(2~{R},3~{S})-3-pentyloxiran-2-yl]undec-8-enoate

SMILES C(=CC(CC1C(O1)CCCCC)OO)CCCCCCC(=O)[O-]

Canonical_SMILES CCCCC[C@@H]1O[C@@H]1C[C@H](/C=C/CCCCCCC(=O)O)OO

InChI 1/C18H32O5/c1-2-3-8-12-16-17(22-16)14-15(23-21)11-9-6-4-5-7-10-13-18(19)20/h9,11,15-17,21H,2-8,10,12-14H2,1H3,(H,19,20)/p-1/fC18H31O5/q-1

InChI_3D 1S/C18H32O5/c1-2-3-8-12-16-17(22-16)14-15(23-21)11-9-6-4-5-7-10-13-18(19)20/h9,11,15-17,21H,2-8,10,12-14H2,1H3,(H,19,20)/b11-9+/t15-,16-,17+/m0/s1

AuxInfo 1/1/N:6,11,15,12,16,7,17,14,1,13,2,9,8,10,18,4,5,3,19,20,22,21,23/E:(19,20)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1;s3;s4;s5;s6;s7;s8;s9;s11s14;s12;s13s16;s2s10;s3;d3;s4s5;;s18s22;s1;s2;s4;s5;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;s22;/rC:4.5854,.3807,0;3.8198,1.024,0;11.165,2.7701,0;;1,0,0;-.9964,-5.663,0;5.5253,.722,0;10.225,2.4287,0;-.3033,-1.7235,0;1.9399,.3413,0;-.8231,-4.6781,0;6.4653,1.0634,0;9.2851,2.0874,0;-.4766,-2.7084,0;-.6498,-3.6933,0;7.4052,1.4047,0;8.3452,1.746,0;2.8799,.6827,0;11.3393,3.7547,0;11.9306,2.1267,0;.5,.8682,0;2.5779,-1.0228,0;3.2212,-.2573,0;4.4982,-.1117,0;3.907,1.5164,0;-.47,.1707,0;1.0866,-.4924,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-1.0831,-6.1554,0;5.3547,1.192,0;5.696,.252,0;10.3957,1.9587,0;10.0544,2.8987,0;.1892,-1.8102,0;-.7957,-1.6369,0;1.7693,.8113,0;2.1106,-.1286,0;-1.3156,-4.5915,0;-.3307,-4.7648,0;6.2946,1.5333,0;6.6359,.5934,0;9.4558,1.6174,0;9.1144,2.5573,0;.0159,-2.795,0;-.969,-2.6217,0;-1.1423,-3.6066,0;-.1574,-3.7799,0;7.2345,1.8747,0;7.5759,.9347,0;8.5158,1.2761,0;8.1745,2.216,0;2.7092,1.1527,0;2.7485,-1.4928,0;

Duplicates ChEBI194417

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194417.sdf

Formula	C₁₈H₃₁O₅
MW	327.44
InChIKey	IBWCHSVKKKGXHJ-JNYHXEOINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.5638
PSA	79.29
MR	91.5656
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.48928
PM7_Total_Energy_ev	-4104.89503
PM7_Electronic_Energy_ev	-29094.04843
PM7_Dipole_Debye	39.88193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.387
PM7_LUMO_Energy_ev	1.837
PM7_COSMO_Area_square_ang	416.98
PM7_COSMO_Volue_cubic_ang	444.57
PM7_Electron_Affinity_ev	-1.837
PM7_Ionization_Energy_ev	4.387
PM7_Energy_Gap_ev	6.224
PM7_Global_Hardness_ev	3.112
PM7_Global_Softness_ev	0.3213367609254499
PM7_Chemical_Potential_ev	-1.275
PM7_Electronigativity_ev	1.275
PM7_Back_Donation_Energy_ev	-0.778
PM7_Electrophilicity_ev	0.26118653598971725
OPENEYE_Name	(~{E},10~{R})-10-hydroperoxy-11-[(2~{R},3~{S})-3-pentyloxiran-2-yl]undec-8-enoate
SMILES	C(=CC(CC1C(O1)CCCCC)OO)CCCCCCC(=O)[O-]
Canonical_SMILES	CCCCC[C@@H]1O[C@@H]1C[C@H](/C=C/CCCCCCC(=O)O)OO
InChI	1/C18H32O5/c1-2-3-8-12-16-17(22-16)14-15(23-21)11-9-6-4-5-7-10-13-18(19)20/h9,11,15-17,21H,2-8,10,12-14H2,1H3,(H,19,20)/p-1/fC18H31O5/q-1
InChI_3D	1S/C18H32O5/c1-2-3-8-12-16-17(22-16)14-15(23-21)11-9-6-4-5-7-10-13-18(19)20/h9,11,15-17,21H,2-8,10,12-14H2,1H3,(H,19,20)/b11-9+/t15-,16-,17+/m0/s1
AuxInfo	1/1/N:6,11,15,12,16,7,17,14,1,13,2,9,8,10,18,4,5,3,19,20,22,21,23/E:(19,20)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1;s3;s4;s5;s6;s7;s8;s9;s11s14;s12;s13s16;s2s10;s3;d3;s4s5;;s18s22;s1;s2;s4;s5;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;s22;/rC:4.5854,.3807,0;3.8198,1.024,0;11.165,2.7701,0;;1,0,0;-.9964,-5.663,0;5.5253,.722,0;10.225,2.4287,0;-.3033,-1.7235,0;1.9399,.3413,0;-.8231,-4.6781,0;6.4653,1.0634,0;9.2851,2.0874,0;-.4766,-2.7084,0;-.6498,-3.6933,0;7.4052,1.4047,0;8.3452,1.746,0;2.8799,.6827,0;11.3393,3.7547,0;11.9306,2.1267,0;.5,.8682,0;2.5779,-1.0228,0;3.2212,-.2573,0;4.4982,-.1117,0;3.907,1.5164,0;-.47,.1707,0;1.0866,-.4924,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-1.0831,-6.1554,0;5.3547,1.192,0;5.696,.252,0;10.3957,1.9587,0;10.0544,2.8987,0;.1892,-1.8102,0;-.7957,-1.6369,0;1.7693,.8113,0;2.1106,-.1286,0;-1.3156,-4.5915,0;-.3307,-4.7648,0;6.2946,1.5333,0;6.6359,.5934,0;9.4558,1.6174,0;9.1144,2.5573,0;.0159,-2.795,0;-.969,-2.6217,0;-1.1423,-3.6066,0;-.1574,-3.7799,0;7.2345,1.8747,0;7.5759,.9347,0;8.5158,1.2761,0;8.1745,2.216,0;2.7092,1.1527,0;2.7485,-1.4928,0;
Duplicates	ChEBI194417
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194417.sdf