CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34160_s0 (10718)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey GELFSVXLSDZDHE-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 3

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 3.3

logP 4.3987

PSA 70.06

MR 98.7366

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.55634

PM7_Total_Energy_ev -4068.87972

PM7_Electronic_Energy_ev -35249.46851

PM7_Dipole_Debye 3.43987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.838

PM7_LUMO_Energy_ev 0.656

PM7_COSMO_Area_square_ang 344.97

PM7_COSMO_Volue_cubic_ang 467.95

PM7_Electron_Affinity_ev -0.656

PM7_Ionization_Energy_ev 9.838

PM7_Energy_Gap_ev 10.494

PM7_Global_Hardness_ev 5.247

PM7_Global_Softness_ev 0.1905850962454736

PM7_Chemical_Potential_ev -4.591

PM7_Electronigativity_ev 4.591

PM7_Back_Donation_Energy_ev -1.31175

PM7_Electrophilicity_ev 2.008507813988946

OPENEYE_Name (5~{Z},8~{Z})-10-[(2~{R},3~{S})-3-[(~{E},3~{S})-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid

SMILES C(=CC(CCCCC)O)C1C(O1)CC=CCC=CCCCC(=O)O

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

InChI 1/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-,18+,19-/m0/s1

AuxInfo 1/1/N:10,15,17,4,11,6,3,13,18,5,16,19,12,14,2,1,20,9,8,7,24,21,23,22/E:(22,23)/F:10,15,17,4,11,6,3,13,18,5,16,19,12,14,2,1,20,9,8,7,24,23,21,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;s1;s8;;s3s4;s5s9;s6;s7;s10;s13s14;s15;s17;s18;s2s19;d7;s8s9;s7;s20;s1;s2;s3;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;3.6455,.0393,0;5.5253,.722,0;2.8799,.6827,0;6.2909,.0787,0;10.0507,1.444,0;;1,0,0;-2.1526,-7.2365,0;4.5854,.3807,0;1.9399,.3413,0;7.2309,.42,0;9.1107,1.1027,0;-1.9793,-6.2516,0;8.1708,.7614,0;-1.806,-5.2667,0;-1.6327,-4.2818,0;-1.4594,-3.297,0;-1.2862,-2.3121,0;10.8163,.8007,0;.5,.8682,0;10.225,2.4287,0;-2.271,-2.1388,0;.2098,-1.3061,0;-1.496,-1.006,0;3.5583,-.453,0;5.6125,1.2144,0;2.9671,1.175,0;6.2037,-.4137,0;-.47,.1707,0;1.0866,-.4924,0;-2.645,-7.1498,0;-1.6602,-7.3231,0;-2.2393,-7.7289,0;4.4147,.8506,0;4.7561,-.0893,0;2.1106,-.1286,0;1.7693,.8113,0;7.0602,.89,0;7.4015,-.05,0;9.2814,.6327,0;8.9401,1.5727,0;-1.4869,-6.3382,0;-2.4718,-6.1649,0;8.0001,1.2313,0;8.3415,.2914,0;-1.3136,-5.3534,0;-2.2985,-5.1801,0;-1.1403,-4.3685,0;-2.1252,-4.1952,0;-.967,-3.3836,0;-1.9519,-3.2103,0;-.7937,-2.3987,0;10.695,2.5994,0;-2.4422,-1.669,0;

Duplicates ChEBI34160_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34160_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34160_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34160_s0.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	GELFSVXLSDZDHE-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	3
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	3.3
logP	4.3987
PSA	70.06
MR	98.7366
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.55634
PM7_Total_Energy_ev	-4068.87972
PM7_Electronic_Energy_ev	-35249.46851
PM7_Dipole_Debye	3.43987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.838
PM7_LUMO_Energy_ev	0.656
PM7_COSMO_Area_square_ang	344.97
PM7_COSMO_Volue_cubic_ang	467.95
PM7_Electron_Affinity_ev	-0.656
PM7_Ionization_Energy_ev	9.838
PM7_Energy_Gap_ev	10.494
PM7_Global_Hardness_ev	5.247
PM7_Global_Softness_ev	0.1905850962454736
PM7_Chemical_Potential_ev	-4.591
PM7_Electronigativity_ev	4.591
PM7_Back_Donation_Energy_ev	-1.31175
PM7_Electrophilicity_ev	2.008507813988946
OPENEYE_Name	(5~{Z},8~{Z})-10-[(2~{R},3~{S})-3-[(~{E},3~{S})-3-hydroxyoct-1-enyl]oxiran-2-yl]deca-5,8-dienoic acid
SMILES	C(=CC(CCCCC)O)C1C(O1)CC=CCC=CCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@@H]1O[C@@H]1C/C=CC/C=CCCCC(=O)O)O
InChI	1/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-,18+,19-/m0/s1
AuxInfo	1/1/N:10,15,17,4,11,6,3,13,18,5,16,19,12,14,2,1,20,9,8,7,24,21,23,22/E:(22,23)/F:10,15,17,4,11,6,3,13,18,5,16,19,12,14,2,1,20,9,8,7,24,23,21,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;s1;s8;;s3s4;s5s9;s6;s7;s10;s13s14;s15;s17;s18;s2s19;d7;s8s9;s7;s20;s1;s2;s3;s4;s5;s6;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;3.6455,.0393,0;5.5253,.722,0;2.8799,.6827,0;6.2909,.0787,0;10.0507,1.444,0;;1,0,0;-2.1526,-7.2365,0;4.5854,.3807,0;1.9399,.3413,0;7.2309,.42,0;9.1107,1.1027,0;-1.9793,-6.2516,0;8.1708,.7614,0;-1.806,-5.2667,0;-1.6327,-4.2818,0;-1.4594,-3.297,0;-1.2862,-2.3121,0;10.8163,.8007,0;.5,.8682,0;10.225,2.4287,0;-2.271,-2.1388,0;.2098,-1.3061,0;-1.496,-1.006,0;3.5583,-.453,0;5.6125,1.2144,0;2.9671,1.175,0;6.2037,-.4137,0;-.47,.1707,0;1.0866,-.4924,0;-2.645,-7.1498,0;-1.6602,-7.3231,0;-2.2393,-7.7289,0;4.4147,.8506,0;4.7561,-.0893,0;2.1106,-.1286,0;1.7693,.8113,0;7.0602,.89,0;7.4015,-.05,0;9.2814,.6327,0;8.9401,1.5727,0;-1.4869,-6.3382,0;-2.4718,-6.1649,0;8.0001,1.2313,0;8.3415,.2914,0;-1.3136,-5.3534,0;-2.2985,-5.1801,0;-1.1403,-4.3685,0;-2.1252,-4.1952,0;-.967,-3.3836,0;-1.9519,-3.2103,0;-.7937,-2.3987,0;10.695,2.5994,0;-2.4422,-1.669,0;
Duplicates	ChEBI34160_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34160_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34160_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34160_s0.sdf