CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15554 (4965)

Formula C₂₀H₃₂O₅

MW 352.47

InChIKey YIBNHAJFJUQSRA-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 4.0201

PSA 75.99

MR 98.1816

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.96692

PM7_Total_Energy_ev -4362.74633

PM7_Electronic_Energy_ev -36384.48156

PM7_Dipole_Debye 2.24971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev 0.335

PM7_COSMO_Area_square_ang 386.83

PM7_COSMO_Volue_cubic_ang 479.38

PM7_Electron_Affinity_ev -0.335

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 9.834

PM7_Global_Hardness_ev 4.917

PM7_Global_Softness_ev 0.2033760423022168

PM7_Chemical_Potential_ev -4.582

PM7_Electronigativity_ev 4.582

PM7_Back_Donation_Energy_ev -1.22925

PM7_Electrophilicity_ev 2.134911938173683

OPENEYE_Name (~{Z})-7-[(1~{R},4~{S},5~{R},6~{R})-6-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

SMILES C(=CC(CCCCC)O)C1C(C2CC1OO2)CC=CCCCC(=O)O

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1[C@@H]2OO[C@H]([C@@H]1C/C=CCCCC(=O)O)C2)O

InChI 1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

AuxInfo 1/1/N:11,15,17,4,13,18,3,16,19,12,14,2,1,6,20,8,7,10,9,5,25,21,24,23,22/E:(22,23)/F:11,15,17,4,13,18,3,16,19,12,14,2,1,6,20,8,7,10,9,5,25,24,21,23,22/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;s3s8;s4;s5;s11;s13s14;s15;s17;s18;s2s19;d5;s9;s10s22;s5;s20;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:-.3357,-.942,0;-1.3193,-1.1223,0;-.9507,3.5984,0;-.311,4.367,0;-1.6938,8.1204,0;1.3099,.4988,0;;0,1.018,0;.8934,-.5038,0;.8786,1.5322,0;-3.3332,-6.7742,0;-.605,2.6601,0;-.6567,5.3053,0;-1.3481,7.182,0;-2.9976,-5.8322,0;-1.0024,6.2437,0;-2.6619,-4.8902,0;-2.3263,-3.9482,0;-1.9906,-3.0062,0;-1.6549,-2.0643,0;-1.0541,8.8889,0;1.7572,0,0;1.7572,1.018,0;-2.6793,8.2901,0;-2.5969,-1.7286,0;-.0117,-1.3228,0;-1.6432,-.7414,0;-1.4435,3.6833,0;.1818,4.2821,0;1.7061,.8038,0;1.7066,.1945,0;-.4927,.0852,0;-.4922,.9302,0;.897,-1.0038,0;.8786,2.0322,0;-3.8042,-6.6063,0;-2.8623,-6.942,0;-3.5011,-7.2452,0;-.1358,2.833,0;-1.0742,2.4872,0;-1.1258,5.1325,0;-.1875,5.4782,0;-.8789,7.3549,0;-1.8173,7.0092,0;-2.5266,-6,0;-3.4686,-5.6644,0;-1.4716,6.0708,0;-.5332,6.4165,0;-2.1909,-5.058,0;-3.1329,-4.7224,0;-1.8553,-4.1161,0;-2.7973,-3.7804,0;-1.5196,-3.1741,0;-2.4616,-2.8384,0;-1.1839,-2.2321,0;-2.8522,8.7593,0;-2.6871,-1.2368,0;

Duplicates ChEBI15554

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15554.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15554.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15554.sdf

Formula	C₂₀H₃₂O₅
MW	352.47
InChIKey	YIBNHAJFJUQSRA-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	4.0201
PSA	75.99
MR	98.1816
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.96692
PM7_Total_Energy_ev	-4362.74633
PM7_Electronic_Energy_ev	-36384.48156
PM7_Dipole_Debye	2.24971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	0.335
PM7_COSMO_Area_square_ang	386.83
PM7_COSMO_Volue_cubic_ang	479.38
PM7_Electron_Affinity_ev	-0.335
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	9.834
PM7_Global_Hardness_ev	4.917
PM7_Global_Softness_ev	0.2033760423022168
PM7_Chemical_Potential_ev	-4.582
PM7_Electronigativity_ev	4.582
PM7_Back_Donation_Energy_ev	-1.22925
PM7_Electrophilicity_ev	2.134911938173683
OPENEYE_Name	(~{Z})-7-[(1~{R},4~{S},5~{R},6~{R})-6-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
SMILES	C(=CC(CCCCC)O)C1C(C2CC1OO2)CC=CCCCC(=O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@@H]2OO[C@H]([C@@H]1C/C=CCCCC(=O)O)C2)O
InChI	1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
AuxInfo	1/1/N:11,15,17,4,13,18,3,16,19,12,14,2,1,6,20,8,7,10,9,5,25,21,24,23,22/E:(22,23)/F:11,15,17,4,13,18,3,16,19,12,14,2,1,6,20,8,7,10,9,5,25,24,21,23,22/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;s3s8;s4;s5;s11;s13s14;s15;s17;s18;s2s19;d5;s9;s10s22;s5;s20;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;/rC:-.3357,-.942,0;-1.3193,-1.1223,0;-.9507,3.5984,0;-.311,4.367,0;-1.6938,8.1204,0;1.3099,.4988,0;;0,1.018,0;.8934,-.5038,0;.8786,1.5322,0;-3.3332,-6.7742,0;-.605,2.6601,0;-.6567,5.3053,0;-1.3481,7.182,0;-2.9976,-5.8322,0;-1.0024,6.2437,0;-2.6619,-4.8902,0;-2.3263,-3.9482,0;-1.9906,-3.0062,0;-1.6549,-2.0643,0;-1.0541,8.8889,0;1.7572,0,0;1.7572,1.018,0;-2.6793,8.2901,0;-2.5969,-1.7286,0;-.0117,-1.3228,0;-1.6432,-.7414,0;-1.4435,3.6833,0;.1818,4.2821,0;1.7061,.8038,0;1.7066,.1945,0;-.4927,.0852,0;-.4922,.9302,0;.897,-1.0038,0;.8786,2.0322,0;-3.8042,-6.6063,0;-2.8623,-6.942,0;-3.5011,-7.2452,0;-.1358,2.833,0;-1.0742,2.4872,0;-1.1258,5.1325,0;-.1875,5.4782,0;-.8789,7.3549,0;-1.8173,7.0092,0;-2.5266,-6,0;-3.4686,-5.6644,0;-1.4716,6.0708,0;-.5332,6.4165,0;-2.1909,-5.058,0;-3.1329,-4.7224,0;-1.8553,-4.1161,0;-2.7973,-3.7804,0;-1.5196,-3.1741,0;-2.4616,-2.8384,0;-1.1839,-2.2321,0;-2.8522,8.7593,0;-2.6871,-1.2368,0;
Duplicates	ChEBI15554
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15554.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15554.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15554.sdf