CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34148 (10706)

Formula C₁₈H₃₂O₄

MW 312.45

InChIKey WCCLYKMJXGYGEN-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 16

Unbranched_Chain 7

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 4.03

logP 4.0665

PSA 70.06

MR 90.0706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.75307

PM7_Total_Energy_ev -3824.36073

PM7_Electronic_Energy_ev -29946.27886

PM7_Dipole_Debye 2.34874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.085

PM7_LUMO_Energy_ev 0.397

PM7_COSMO_Area_square_ang 366.39

PM7_COSMO_Volue_cubic_ang 443.31

PM7_Electron_Affinity_ev -0.397

PM7_Ionization_Energy_ev 10.085

PM7_Energy_Gap_ev 10.482

PM7_Global_Hardness_ev 5.241

PM7_Global_Softness_ev 0.19080328181644723

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -1.31025

PM7_Electrophilicity_ev 2.2385361572219042

OPENEYE_Name (~{E},9~{S})-9-hydroxy-11-[(2~{R},3~{S})-3-pentyloxiran-2-yl]undec-10-enoic acid

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

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

InChI 1/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/t15-,16-,17+/m0/s1

AuxInfo 1/1/N:6,9,12,14,15,13,11,16,10,17,8,7,2,1,18,5,4,3,22,19,21,20/E:(20,21)/F:6,9,12,14,15,13,11,16,10,17,8,7,2,1,18,5,4,3,22,21,19,20/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s4;;s3;s5;s6;s7;s8;s9s11;s10;s13;s14;s15;s16;s2s17;d3;s4s5;s3;s18;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;s21;s22;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;-2.6725,-10.1911,0;;1,0,0;5.6997,1.7067,0;-2.4992,-9.2062,0;1.9399,.3413,0;4.7598,1.3654,0;-2.3259,-8.2213,0;2.8799,.6827,0;3.8198,1.024,0;-2.1526,-7.2365,0;-1.9793,-6.2516,0;-1.806,-5.2667,0;-1.6327,-4.2818,0;-1.4594,-3.297,0;-1.2862,-2.3121,0;-1.9062,-10.8336,0;.5,.8682,0;-3.6121,-10.5334,0;-2.271,-2.1388,0;.2098,-1.3061,0;-1.496,-1.006,0;-.47,.1707,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-2.0068,-9.2928,0;-2.9916,-9.1195,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-1.8335,-8.308,0;-2.8183,-8.1347,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-1.6602,-7.3231,0;-2.645,-7.1498,0;-1.4869,-6.3382,0;-2.4718,-6.1649,0;-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;-3.6987,-11.0259,0;-2.4422,-1.669,0;

Duplicates ChEBI34148

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34148.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34148.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34148.sdf

Formula	C₁₈H₃₂O₄
MW	312.45
InChIKey	WCCLYKMJXGYGEN-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	16
Unbranched_Chain	7
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	4.03
logP	4.0665
PSA	70.06
MR	90.0706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.75307
PM7_Total_Energy_ev	-3824.36073
PM7_Electronic_Energy_ev	-29946.27886
PM7_Dipole_Debye	2.34874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.085
PM7_LUMO_Energy_ev	0.397
PM7_COSMO_Area_square_ang	366.39
PM7_COSMO_Volue_cubic_ang	443.31
PM7_Electron_Affinity_ev	-0.397
PM7_Ionization_Energy_ev	10.085
PM7_Energy_Gap_ev	10.482
PM7_Global_Hardness_ev	5.241
PM7_Global_Softness_ev	0.19080328181644723
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-1.31025
PM7_Electrophilicity_ev	2.2385361572219042
OPENEYE_Name	(~{E},9~{S})-9-hydroxy-11-[(2~{R},3~{S})-3-pentyloxiran-2-yl]undec-10-enoic acid
SMILES	C(=CC(CCCCCCCC(=O)O)O)C1C(O1)CCCCC
Canonical_SMILES	CCCCC[C@@H]1O[C@@H]1/C=C/[C@H](CCCCCCCC(=O)O)O
InChI	1/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/t15-,16-,17+/m0/s1
AuxInfo	1/1/N:6,9,12,14,15,13,11,16,10,17,8,7,2,1,18,5,4,3,22,19,21,20/E:(20,21)/F:6,9,12,14,15,13,11,16,10,17,8,7,2,1,18,5,4,3,22,21,19,20/rA:54cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s4;;s3;s5;s6;s7;s8;s9s11;s10;s13;s14;s15;s16;s2s17;d3;s4s5;s3;s18;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;s21;s22;/rC:-.1733,-.9849,0;-1.1129,-1.3272,0;-2.6725,-10.1911,0;;1,0,0;5.6997,1.7067,0;-2.4992,-9.2062,0;1.9399,.3413,0;4.7598,1.3654,0;-2.3259,-8.2213,0;2.8799,.6827,0;3.8198,1.024,0;-2.1526,-7.2365,0;-1.9793,-6.2516,0;-1.806,-5.2667,0;-1.6327,-4.2818,0;-1.4594,-3.297,0;-1.2862,-2.3121,0;-1.9062,-10.8336,0;.5,.8682,0;-3.6121,-10.5334,0;-2.271,-2.1388,0;.2098,-1.3061,0;-1.496,-1.006,0;-.47,.1707,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-2.0068,-9.2928,0;-2.9916,-9.1195,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-1.8335,-8.308,0;-2.8183,-8.1347,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-1.6602,-7.3231,0;-2.645,-7.1498,0;-1.4869,-6.3382,0;-2.4718,-6.1649,0;-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;-3.6987,-11.0259,0;-2.4422,-1.669,0;
Duplicates	ChEBI34148
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34148.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34148.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34148.sdf