CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34157_s0 (10715)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey JBSCUHKPLGKXKH-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 5.4279

PSA 49.83

MR 97.5748

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.92011

PM7_Total_Energy_ev -3773.60867

PM7_Electronic_Energy_ev -31794.07478

PM7_Dipole_Debye 2.56799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.711

PM7_LUMO_Energy_ev 0.787

PM7_COSMO_Area_square_ang 352.25

PM7_COSMO_Volue_cubic_ang 467.36

PM7_Electron_Affinity_ev -0.787

PM7_Ionization_Energy_ev 9.711

PM7_Energy_Gap_ev 10.498

PM7_Global_Hardness_ev 5.249

PM7_Global_Softness_ev 0.19051247856734616

PM7_Chemical_Potential_ev -4.462

PM7_Electronigativity_ev 4.462

PM7_Back_Donation_Energy_ev -1.31225

PM7_Electrophilicity_ev 1.8964987616688893

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

SMILES C(=CCC=CCCCC(=O)O)CC=CCC1C(O1)CCCCC

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

InChI 1/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-/t18-,19-/m1/s1

AuxInfo 1/1/N:10,17,20,2,12,1,4,11,6,3,14,19,5,18,16,13,15,9,8,7,21,23,22/E:(21,22)/F:10,17,20,2,12,1,4,11,6,3,14,19,5,18,16,13,15,9,8,7,23,21,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s8;;s1s3;s2s4;s5s8;s6;s7;s9;s10;s14s15;s16;s17s19;d7;s8s9;s7;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;s20;s23;/rC:-3.9341,2.35,0;-4.1085,3.3347,0;-2.0542,1.6674,0;-5.9884,4.0174,0;-1.8799,.6827,0;-6.1627,5.0021,0;-9.9225,6.3674,0;;1,0,0;5.6997,1.7067,0;-2.9942,2.0087,0;-5.0484,3.6761,0;-.9399,.3413,0;-7.1027,5.3434,0;-8.9825,6.0261,0;1.9399,.3413,0;4.7598,1.3654,0;-8.0426,5.6848,0;2.8799,.6827,0;3.8198,1.024,0;-10.0968,7.3521,0;.5,.8682,0;-10.6881,5.7241,0;-4.3169,2.0284,0;-3.7257,3.6564,0;-1.6715,1.989,0;-6.3712,3.6957,0;-2.2627,.361,0;-5.7799,5.3238,0;-.0866,-.4924,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-2.8235,2.4787,0;-3.1649,1.5387,0;-5.2191,3.2061,0;-4.8778,4.146,0;-.7693,.8113,0;-1.1106,-.1286,0;-7.2733,4.8735,0;-6.932,5.8134,0;-8.8119,6.4961,0;-9.1532,5.5561,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-8.2133,5.2148,0;-7.8719,6.1547,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-11.158,5.8948,0;

Duplicates ChEBI34157_s0;ChEBI132274;ChEBI132275;ChEBI171866_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34157_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34157_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34157_s0.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	JBSCUHKPLGKXKH-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	5.4279
PSA	49.83
MR	97.5748
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.92011
PM7_Total_Energy_ev	-3773.60867
PM7_Electronic_Energy_ev	-31794.07478
PM7_Dipole_Debye	2.56799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.711
PM7_LUMO_Energy_ev	0.787
PM7_COSMO_Area_square_ang	352.25
PM7_COSMO_Volue_cubic_ang	467.36
PM7_Electron_Affinity_ev	-0.787
PM7_Ionization_Energy_ev	9.711
PM7_Energy_Gap_ev	10.498
PM7_Global_Hardness_ev	5.249
PM7_Global_Softness_ev	0.19051247856734616
PM7_Chemical_Potential_ev	-4.462
PM7_Electronigativity_ev	4.462
PM7_Back_Donation_Energy_ev	-1.31225
PM7_Electrophilicity_ev	1.8964987616688893
OPENEYE_Name	(5~{Z},8~{Z},11~{Z})-13-[(2~{R},3~{R})-3-pentyloxiran-2-yl]trideca-5,8,11-trienoic acid
SMILES	C(=CCC=CCCCC(=O)O)CC=CCC1C(O1)CCCCC
Canonical_SMILES	CCCCC[C@H]1O[C@@H]1C/C=CC/C=CC/C=CCCCC(=O)O
InChI	1/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-/t18-,19-/m1/s1
AuxInfo	1/1/N:10,17,20,2,12,1,4,11,6,3,14,19,5,18,16,13,15,9,8,7,21,23,22/E:(21,22)/F:10,17,20,2,12,1,4,11,6,3,14,19,5,18,16,13,15,9,8,7,23,21,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s8;;s1s3;s2s4;s5s8;s6;s7;s9;s10;s14s15;s16;s17s19;d7;s8s9;s7;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;s20;s23;/rC:-3.9341,2.35,0;-4.1085,3.3347,0;-2.0542,1.6674,0;-5.9884,4.0174,0;-1.8799,.6827,0;-6.1627,5.0021,0;-9.9225,6.3674,0;;1,0,0;5.6997,1.7067,0;-2.9942,2.0087,0;-5.0484,3.6761,0;-.9399,.3413,0;-7.1027,5.3434,0;-8.9825,6.0261,0;1.9399,.3413,0;4.7598,1.3654,0;-8.0426,5.6848,0;2.8799,.6827,0;3.8198,1.024,0;-10.0968,7.3521,0;.5,.8682,0;-10.6881,5.7241,0;-4.3169,2.0284,0;-3.7257,3.6564,0;-1.6715,1.989,0;-6.3712,3.6957,0;-2.2627,.361,0;-5.7799,5.3238,0;-.0866,-.4924,0;1.0866,-.4924,0;5.8704,1.2367,0;5.529,2.1767,0;6.1697,1.8774,0;-2.8235,2.4787,0;-3.1649,1.5387,0;-5.2191,3.2061,0;-4.8778,4.146,0;-.7693,.8113,0;-1.1106,-.1286,0;-7.2733,4.8735,0;-6.932,5.8134,0;-8.8119,6.4961,0;-9.1532,5.5561,0;1.7693,.8113,0;2.1106,-.1286,0;4.5891,1.8353,0;4.9304,.8954,0;-8.2133,5.2148,0;-7.8719,6.1547,0;2.7092,1.1527,0;3.0505,.2127,0;3.6491,1.494,0;3.9905,.5541,0;-11.158,5.8948,0;
Duplicates	ChEBI34157_s0;ChEBI132274;ChEBI132275;ChEBI171866_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34157_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34157_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34157_s0.sdf