CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15556 (4967)

Formula C₂₀H₃₀O₅

MW 350.45

InChIKey YCLHGWBUIYKBPM-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 3.6167

PSA 83.83

MR 97.2966

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.8436

PM7_Total_Energy_ev -4338.9361

PM7_Electronic_Energy_ev -32457.81213

PM7_Dipole_Debye 2.32488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 419.8

PM7_COSMO_Volue_cubic_ang 451.47

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 8.93

PM7_Global_Hardness_ev 4.465

PM7_Global_Softness_ev 0.22396416573348266

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.11625

PM7_Electrophilicity_ev 2.442206047032475

OPENEYE_Name (5~{Z})-5-[(3~{a}~{R},4~{R},5~{R},6~{a}~{S})-5-hydroxy-4-[(~{E})-3-oxooct-1-enyl]-3,3~{a},4,5,6,6~{a}-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

SMILES C1(=CCCCC(=O)O)CC2C(C(CC2O1)O)C=CC(=O)CCCCC

Canonical_SMILES CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2

InChI 1/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1

AuxInfo 1/1/N:13,17,20,19,14,18,15,2,16,3,4,7,8,5,1,9,10,12,11,6,21,25,22,24,23/E:(23,24)/F:13,17,20,19,14,18,15,2,16,3,4,7,8,5,1,9,10,12,11,6,21,25,24,22,23/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s3;;s1;;s4;s7s9;s8s10;s8s9;;s2;s5;s6;s13;s14s16;s15;s17s19;d5;d6;s1s11;s6;s12;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:3.0782,-.0149,0;4.0782,-.0199,0;.3953,-2.5335,0;.9868,-1.7272,0;.7979,-3.4489,0;6.0954,3.4342,0;2.4863,-.821,0;.5915,.8064,0;.5842,-.8118,0;1.5367,-.5071,0;1.5413,.493,0;;-2.1594,-7.4806,0;4.5825,.8436,0;.2064,-4.2552,0;5.5911,2.5707,0;-1.5679,-6.6743,0;5.0868,1.7072,0;-.385,-5.0616,0;-.9765,-5.8679,0;1.7919,-3.558,0;7.0954,3.4292,0;2.4944,.797,0;5.5997,4.3027,0;-1.3058,-1.1651,0;4.326,-.4541,0;-.1017,-2.479,0;1.4838,-1.7817,0;2.918,-1.0732,0;2.2806,-1.2767,0;.1596,1.0584,0;.7969,1.2622,0;.1501,-1.0598,0;1.1335,-.2114,0;1.5438,.993,0;-.37,.3362,0;-1.7562,-7.7763,0;-2.5626,-7.1849,0;-2.4551,-7.8838,0;4.1507,1.0958,0;5.0143,.5915,0;.6096,-4.551,0;-.1967,-3.9595,0;6.0229,2.3185,0;5.1593,2.8228,0;-1.9711,-6.3785,0;-1.1648,-6.97,0;4.655,1.9593,0;5.5186,1.455,0;.0182,-5.3573,0;-.7882,-4.7659,0;-1.3796,-5.5722,0;-.5733,-6.1636,0;5.8519,4.7345,0;-1.7806,-1.0084,0;

Duplicates ChEBI15556

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15556.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15556.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15556.sdf

Formula	C₂₀H₃₀O₅
MW	350.45
InChIKey	YCLHGWBUIYKBPM-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	3.6167
PSA	83.83
MR	97.2966
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.8436
PM7_Total_Energy_ev	-4338.9361
PM7_Electronic_Energy_ev	-32457.81213
PM7_Dipole_Debye	2.32488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	419.8
PM7_COSMO_Volue_cubic_ang	451.47
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	8.93
PM7_Global_Hardness_ev	4.465
PM7_Global_Softness_ev	0.22396416573348266
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.11625
PM7_Electrophilicity_ev	2.442206047032475
OPENEYE_Name	(5~{Z})-5-[(3~{a}~{R},4~{R},5~{R},6~{a}~{S})-5-hydroxy-4-[(~{E})-3-oxooct-1-enyl]-3,3~{a},4,5,6,6~{a}-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
SMILES	C1(=CCCCC(=O)O)CC2C(C(CC2O1)O)C=CC(=O)CCCCC
Canonical_SMILES	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2
InChI	1/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1
AuxInfo	1/1/N:13,17,20,19,14,18,15,2,16,3,4,7,8,5,1,9,10,12,11,6,21,25,22,24,23/E:(23,24)/F:13,17,20,19,14,18,15,2,16,3,4,7,8,5,1,9,10,12,11,6,21,25,24,22,23/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s3;;s1;;s4;s7s9;s8s10;s8s9;;s2;s5;s6;s13;s14s16;s15;s17s19;d5;d6;s1s11;s6;s12;s2;s3;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:3.0782,-.0149,0;4.0782,-.0199,0;.3953,-2.5335,0;.9868,-1.7272,0;.7979,-3.4489,0;6.0954,3.4342,0;2.4863,-.821,0;.5915,.8064,0;.5842,-.8118,0;1.5367,-.5071,0;1.5413,.493,0;;-2.1594,-7.4806,0;4.5825,.8436,0;.2064,-4.2552,0;5.5911,2.5707,0;-1.5679,-6.6743,0;5.0868,1.7072,0;-.385,-5.0616,0;-.9765,-5.8679,0;1.7919,-3.558,0;7.0954,3.4292,0;2.4944,.797,0;5.5997,4.3027,0;-1.3058,-1.1651,0;4.326,-.4541,0;-.1017,-2.479,0;1.4838,-1.7817,0;2.918,-1.0732,0;2.2806,-1.2767,0;.1596,1.0584,0;.7969,1.2622,0;.1501,-1.0598,0;1.1335,-.2114,0;1.5438,.993,0;-.37,.3362,0;-1.7562,-7.7763,0;-2.5626,-7.1849,0;-2.4551,-7.8838,0;4.1507,1.0958,0;5.0143,.5915,0;.6096,-4.551,0;-.1967,-3.9595,0;6.0229,2.3185,0;5.1593,2.8228,0;-1.9711,-6.3785,0;-1.1648,-6.97,0;4.655,1.9593,0;5.5186,1.455,0;.0182,-5.3573,0;-.7882,-4.7659,0;-1.3796,-5.5722,0;-.5733,-6.1636,0;5.8519,4.7345,0;-1.7806,-1.0084,0;
Duplicates	ChEBI15556
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15556.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15556.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15556.sdf