CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34137_s0 (10701)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey WLMZMBKVRPUYIG-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 -155.5954

PM7_Total_Energy_ev -4068.837

PM7_Electronic_Energy_ev -32976.62197

PM7_Dipole_Debye 4.13675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.727

PM7_LUMO_Energy_ev 0.443

PM7_COSMO_Area_square_ang 385.34

PM7_COSMO_Volue_cubic_ang 478.61

PM7_Electron_Affinity_ev -0.443

PM7_Ionization_Energy_ev 9.727

PM7_Energy_Gap_ev 10.17

PM7_Global_Hardness_ev 5.085

PM7_Global_Softness_ev 0.19665683382497542

PM7_Chemical_Potential_ev -4.642

PM7_Electronigativity_ev 4.642

PM7_Back_Donation_Energy_ev -1.27125

PM7_Electrophilicity_ev 2.1187968534906587

OPENEYE_Name (5~{Z},8~{Z},11~{R},12~{E})-11-hydroxy-13-[(2~{R},3~{R})-3-pentyloxiran-2-yl]trideca-5,8,12-trienoic acid

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

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

InChI 1/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(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/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(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-/m1/s1

AuxInfo 1/1/N:10,16,19,3,11,5,4,12,18,6,17,13,15,14,2,1,20,9,8,7,24,21,23,22/E:(22,23)/F:10,16,19,3,11,5,4,12,18,6,17,13,15,14,2,1,20,9,8,7,24,23,21,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;s1;s8;;s3s4;s5;s6;s7;s9;s10;s12s14;s15;s16s18;s2s13;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;-1.213,-6.8941,0;-.8665,-4.9244,0;-.4468,-7.5366,0;-1.6327,-4.2818,0;-1.1399,-11.4761,0;;1,0,0;5.6997,1.7067,0;-1.0398,-5.9092,0;-.6201,-8.5215,0;-1.4594,-3.297,0;-.9666,-10.4912,0;1.9399,.3413,0;4.7598,1.3654,0;-.7933,-9.5063,0;2.8799,.6827,0;3.8198,1.024,0;-1.2862,-2.3121,0;-.3737,-12.1186,0;.5,.8682,0;-2.0795,-11.8184,0;-2.271,-2.1388,0;.2098,-1.3061,0;-1.496,-1.006,0;-1.6828,-7.0653,0;-.3967,-4.7532,0;.023,-7.3654,0;-2.1025,-4.453,0;-.47,.1707,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-.5473,-5.9959,0;-1.5322,-5.8226,0;-1.1125,-8.4348,0;-.1276,-8.6081,0;-.967,-3.3836,0;-1.9519,-3.2103,0;-.4742,-10.5779,0;-1.4591,-10.4046,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-1.2858,-9.4197,0;-.3009,-9.593,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-.7937,-2.3987,0;-2.1661,-12.3109,0;-2.4422,-1.669,0;

Duplicates ChEBI34137_s0;ChEBI132886;ChEBI138149_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34137_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34137_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34137_s0.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	WLMZMBKVRPUYIG-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	-155.5954
PM7_Total_Energy_ev	-4068.837
PM7_Electronic_Energy_ev	-32976.62197
PM7_Dipole_Debye	4.13675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.727
PM7_LUMO_Energy_ev	0.443
PM7_COSMO_Area_square_ang	385.34
PM7_COSMO_Volue_cubic_ang	478.61
PM7_Electron_Affinity_ev	-0.443
PM7_Ionization_Energy_ev	9.727
PM7_Energy_Gap_ev	10.17
PM7_Global_Hardness_ev	5.085
PM7_Global_Softness_ev	0.19665683382497542
PM7_Chemical_Potential_ev	-4.642
PM7_Electronigativity_ev	4.642
PM7_Back_Donation_Energy_ev	-1.27125
PM7_Electrophilicity_ev	2.1187968534906587
OPENEYE_Name	(5~{Z},8~{Z},11~{R},12~{E})-11-hydroxy-13-[(2~{R},3~{R})-3-pentyloxiran-2-yl]trideca-5,8,12-trienoic acid
SMILES	C(=CC(CC=CCC=CCCCC(=O)O)O)C1C(O1)CCCCC
Canonical_SMILES	CCCCC[C@H]1O[C@@H]1/C=C/[C@@H](C/C=CC/C=CCCCC(=O)O)O
InChI	1/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(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/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(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-/m1/s1
AuxInfo	1/1/N:10,16,19,3,11,5,4,12,18,6,17,13,15,14,2,1,20,9,8,7,24,21,23,22/E:(22,23)/F:10,16,19,3,11,5,4,12,18,6,17,13,15,14,2,1,20,9,8,7,24,23,21,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;s1;s8;;s3s4;s5;s6;s7;s9;s10;s12s14;s15;s16s18;s2s13;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;-1.213,-6.8941,0;-.8665,-4.9244,0;-.4468,-7.5366,0;-1.6327,-4.2818,0;-1.1399,-11.4761,0;;1,0,0;5.6997,1.7067,0;-1.0398,-5.9092,0;-.6201,-8.5215,0;-1.4594,-3.297,0;-.9666,-10.4912,0;1.9399,.3413,0;4.7598,1.3654,0;-.7933,-9.5063,0;2.8799,.6827,0;3.8198,1.024,0;-1.2862,-2.3121,0;-.3737,-12.1186,0;.5,.8682,0;-2.0795,-11.8184,0;-2.271,-2.1388,0;.2098,-1.3061,0;-1.496,-1.006,0;-1.6828,-7.0653,0;-.3967,-4.7532,0;.023,-7.3654,0;-2.1025,-4.453,0;-.47,.1707,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-.5473,-5.9959,0;-1.5322,-5.8226,0;-1.1125,-8.4348,0;-.1276,-8.6081,0;-.967,-3.3836,0;-1.9519,-3.2103,0;-.4742,-10.5779,0;-1.4591,-10.4046,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-1.2858,-9.4197,0;-.3009,-9.593,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-.7937,-2.3987,0;-2.1661,-12.3109,0;-2.4422,-1.669,0;
Duplicates	ChEBI34137_s0;ChEBI132886;ChEBI138149_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34137_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34137_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34137_s0.sdf