CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28442 (8216)

Formula C₂₀H₃₂O₅

MW 352.47

InChIKey LOLJEILMPWPILA-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 3.2511

PSA 94.83

MR 99.4874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.31191

PM7_Total_Energy_ev -4366.03699

PM7_Electronic_Energy_ev -37614.88333

PM7_Dipole_Debye 2.76456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.85

PM7_LUMO_Energy_ev -0.269

PM7_COSMO_Area_square_ang 363.63

PM7_COSMO_Volue_cubic_ang 478

PM7_Electron_Affinity_ev 0.269

PM7_Ionization_Energy_ev 9.85

PM7_Energy_Gap_ev 9.581

PM7_Global_Hardness_ev 4.7905

PM7_Global_Softness_ev 0.20874647740319383

PM7_Chemical_Potential_ev -5.0595

PM7_Electronigativity_ev 5.0595

PM7_Back_Donation_Energy_ev -1.197625

PM7_Electrophilicity_ev 2.671802551925686

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E})-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid

SMILES C(=CC1C(C(CC1O)O)CC=CCCCC(=O)O)C(=O)CCCCC

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

InChI 1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1

AuxInfo 1/1/N:12,17,20,4,14,19,3,18,15,13,16,1,2,7,5,9,8,11,10,6,21,25,24,22,23/E:(24,25)/F:12,17,20,4,14,19,3,18,15,13,16,1,2,7,5,9,8,11,10,6,21,25,24,23,22/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;s2;s8;s7s8;s7s9;;s3s9;s4;s5;s6;s12;s14s16;s15;s17s19;d5;d6;s6;s10;s11;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:1.2854,-1.1609,0;.9778,-.2094,0;-.7164,-2.7352,0;-1.5259,-3.3223,0;2.2632,-1.3703,0;-1.1113,-7.3007,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;3.8011,-6.128,0;-.82,-1.7406,0;-1.4223,-4.3169,0;2.5708,-2.3219,0;-1.215,-6.3061,0;3.4935,-5.1764,0;-1.3186,-5.3115,0;2.8784,-3.2734,0;3.1859,-4.2249,0;2.9335,-.6282,0;-1.9208,-7.8878,0;-.1981,-7.7083,0;1.1882,2.4666,0;-2.9071,.2411,0;.9503,-1.532,0;1.313,.1617,0;-.2598,-2.939,0;-1.9825,-3.1185,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;4.2768,-5.9742,0;3.3253,-6.2817,0;3.9548,-6.6037,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.9249,-4.265,0;-1.9196,-4.3687,0;3.0466,-2.1681,0;2.095,-2.4756,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;3.0177,-5.3302,0;3.9693,-5.0227,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;3.3541,-3.1196,0;2.4026,-3.4272,0;2.7102,-4.3787,0;3.6617,-4.0711,0;-.1463,-8.2056,0;1.6882,2.4661,0;-3.3114,.5353,0;

Duplicates ChEBI28442;ChEBI175523;ChEBI194279

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28442.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28442.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28442.sdf

Formula	C₂₀H₃₂O₅
MW	352.47
InChIKey	LOLJEILMPWPILA-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	3.2511
PSA	94.83
MR	99.4874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.31191
PM7_Total_Energy_ev	-4366.03699
PM7_Electronic_Energy_ev	-37614.88333
PM7_Dipole_Debye	2.76456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.85
PM7_LUMO_Energy_ev	-0.269
PM7_COSMO_Area_square_ang	363.63
PM7_COSMO_Volue_cubic_ang	478
PM7_Electron_Affinity_ev	0.269
PM7_Ionization_Energy_ev	9.85
PM7_Energy_Gap_ev	9.581
PM7_Global_Hardness_ev	4.7905
PM7_Global_Softness_ev	0.20874647740319383
PM7_Chemical_Potential_ev	-5.0595
PM7_Electronigativity_ev	5.0595
PM7_Back_Donation_Energy_ev	-1.197625
PM7_Electrophilicity_ev	2.671802551925686
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E})-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILES	C(=CC1C(C(CC1O)O)CC=CCCCC(=O)O)C(=O)CCCCC
Canonical_SMILES	CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O
InChI	1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1
AuxInfo	1/1/N:12,17,20,4,14,19,3,18,15,13,16,1,2,7,5,9,8,11,10,6,21,25,24,22,23/E:(24,25)/F:12,17,20,4,14,19,3,18,15,13,16,1,2,7,5,9,8,11,10,6,21,25,24,23,22/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;s2;s8;s7s8;s7s9;;s3s9;s4;s5;s6;s12;s14s16;s15;s17s19;d5;d6;s6;s10;s11;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:1.2854,-1.1609,0;.9778,-.2094,0;-.7164,-2.7352,0;-1.5259,-3.3223,0;2.2632,-1.3703,0;-1.1113,-7.3007,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;3.8011,-6.128,0;-.82,-1.7406,0;-1.4223,-4.3169,0;2.5708,-2.3219,0;-1.215,-6.3061,0;3.4935,-5.1764,0;-1.3186,-5.3115,0;2.8784,-3.2734,0;3.1859,-4.2249,0;2.9335,-.6282,0;-1.9208,-7.8878,0;-.1981,-7.7083,0;1.1882,2.4666,0;-2.9071,.2411,0;.9503,-1.532,0;1.313,.1617,0;-.2598,-2.939,0;-1.9825,-3.1185,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;4.2768,-5.9742,0;3.3253,-6.2817,0;3.9548,-6.6037,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.9249,-4.265,0;-1.9196,-4.3687,0;3.0466,-2.1681,0;2.095,-2.4756,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;3.0177,-5.3302,0;3.9693,-5.0227,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;3.3541,-3.1196,0;2.4026,-3.4272,0;2.7102,-4.3787,0;3.6617,-4.0711,0;-.1463,-8.2056,0;1.6882,2.4661,0;-3.3114,.5353,0;
Duplicates	ChEBI28442;ChEBI175523;ChEBI194279
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28442.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28442.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28442.sdf