CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193171 (106554)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey HZNAHHXOHNFXDH-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.0563

PSA 74.6

MR 97.8516

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.22641

PM7_Total_Energy_ev -4042.82413

PM7_Electronic_Energy_ev -32067.96876

PM7_Dipole_Debye 1.93959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.984

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 383.26

PM7_COSMO_Volue_cubic_ang 466.3

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 9.984

PM7_Energy_Gap_ev 9.587

PM7_Global_Hardness_ev 4.7935

PM7_Global_Softness_ev 0.20861583394179617

PM7_Chemical_Potential_ev -5.1905

PM7_Electronigativity_ev 5.1905

PM7_Back_Donation_Energy_ev -1.198375

PM7_Electrophilicity_ev 2.8101898664858664

OPENEYE_Name (5~{Z},8~{S},9~{E})-8-hydroxy-10-[(1~{S},5~{S})-4-oxo-5-pentyl-cyclopent-2-en-1-yl]deca-5,9-dienoic acid

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

Canonical_SMILES CCCCC[C@H]1[C@@H](/C=C/[C@H](C/C=CCCCC(=O)O)O)C=CC1=O

InChI 1/C20H30O4/c1-2-3-6-10-18-16(13-15-19(18)22)12-14-17(21)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H30O4/c1-2-3-6-10-18-16(13-15-19(18)22)12-14-17(21)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18-/m0/s1

AuxInfo 1/1/N:11,16,19,6,12,18,7,17,13,15,14,4,2,5,1,9,20,10,3,8,24,21,22,23/E:(23,24)/F:11,16,19,6,12,18,7,17,13,15,14,4,2,5,1,9,20,10,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;w6;;s2s4;s3s9;;s6;s7;s8;s10;s11;s12s14;s15;s16s18;s5s13;d3;d8;s8;s20;s1;s2;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:;1.0014,0,0;-.3065,.9519,0;2.1896,2.4666,0;3.1896,2.4656,0;4.1931,5.9286,0;4.6922,5.0621,0;6.1966,9.3907,0;1.3131,.9519,0;.5007,1.5426,0;1.3843,5.0382,0;4.694,6.7942,0;4.1914,4.1966,0;5.6957,8.5252,0;-.17,2.2843,0;.6426,4.3675,0;5.1949,7.6597,0;-.8408,3.026,0;-.0991,3.6967,0;3.6905,3.3311,0;-1.2577,1.2606,0;5.6975,10.2573,0;7.1966,9.3897,0;4.556,2.8302,0;-.2944,-.4041,0;1.2948,-.4048,0;1.9401,2.8998,0;3.4392,2.0323,0;3.6931,5.9292,0;5.1922,5.0616,0;1.7695,.7478,0;.8349,1.9145,0;1.049,5.409,0;1.7197,4.6674,0;1.7552,5.3736,0;5.1268,6.5437,0;4.2612,7.0446,0;3.7586,4.447,0;4.6241,3.9462,0;5.263,8.7756,0;6.1285,8.2748,0;-.5409,1.9489,0;.2008,2.6197,0;.978,3.9966,0;.3073,4.7383,0;5.6276,7.4093,0;4.7621,7.9101,0;-1.2116,2.6906,0;-1.1761,3.3968,0;.2363,3.3259,0;-.4344,4.0676,0;3.2577,3.5815,0;7.447,9.8225,0;4.5555,2.3302,0;

Duplicates ChEBI193171

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193171.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193171.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193171.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	HZNAHHXOHNFXDH-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.0563
PSA	74.6
MR	97.8516
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.22641
PM7_Total_Energy_ev	-4042.82413
PM7_Electronic_Energy_ev	-32067.96876
PM7_Dipole_Debye	1.93959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.984
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	383.26
PM7_COSMO_Volue_cubic_ang	466.3
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	9.984
PM7_Energy_Gap_ev	9.587
PM7_Global_Hardness_ev	4.7935
PM7_Global_Softness_ev	0.20861583394179617
PM7_Chemical_Potential_ev	-5.1905
PM7_Electronigativity_ev	5.1905
PM7_Back_Donation_Energy_ev	-1.198375
PM7_Electrophilicity_ev	2.8101898664858664
OPENEYE_Name	(5~{Z},8~{S},9~{E})-8-hydroxy-10-[(1~{S},5~{S})-4-oxo-5-pentyl-cyclopent-2-en-1-yl]deca-5,9-dienoic acid
SMILES	C1=CC(C(C1=O)CCCCC)C=CC(CC=CCCCC(=O)O)O
Canonical_SMILES	CCCCC[C@H]1[C@@H](/C=C/[C@H](C/C=CCCCC(=O)O)O)C=CC1=O
InChI	1/C20H30O4/c1-2-3-6-10-18-16(13-15-19(18)22)12-14-17(21)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H30O4/c1-2-3-6-10-18-16(13-15-19(18)22)12-14-17(21)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18-/m0/s1
AuxInfo	1/1/N:11,16,19,6,12,18,7,17,13,15,14,4,2,5,1,9,20,10,3,8,24,21,22,23/E:(23,24)/F:11,16,19,6,12,18,7,17,13,15,14,4,2,5,1,9,20,10,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;w6;;s2s4;s3s9;;s6;s7;s8;s10;s11;s12s14;s15;s16s18;s5s13;d3;d8;s8;s20;s1;s2;s4;s5;s6;s7;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:;1.0014,0,0;-.3065,.9519,0;2.1896,2.4666,0;3.1896,2.4656,0;4.1931,5.9286,0;4.6922,5.0621,0;6.1966,9.3907,0;1.3131,.9519,0;.5007,1.5426,0;1.3843,5.0382,0;4.694,6.7942,0;4.1914,4.1966,0;5.6957,8.5252,0;-.17,2.2843,0;.6426,4.3675,0;5.1949,7.6597,0;-.8408,3.026,0;-.0991,3.6967,0;3.6905,3.3311,0;-1.2577,1.2606,0;5.6975,10.2573,0;7.1966,9.3897,0;4.556,2.8302,0;-.2944,-.4041,0;1.2948,-.4048,0;1.9401,2.8998,0;3.4392,2.0323,0;3.6931,5.9292,0;5.1922,5.0616,0;1.7695,.7478,0;.8349,1.9145,0;1.049,5.409,0;1.7197,4.6674,0;1.7552,5.3736,0;5.1268,6.5437,0;4.2612,7.0446,0;3.7586,4.447,0;4.6241,3.9462,0;5.263,8.7756,0;6.1285,8.2748,0;-.5409,1.9489,0;.2008,2.6197,0;.978,3.9966,0;.3073,4.7383,0;5.6276,7.4093,0;4.7621,7.9101,0;-1.2116,2.6906,0;-1.1761,3.3968,0;.2363,3.3259,0;-.4344,4.0676,0;3.2577,3.5815,0;7.447,9.8225,0;4.5555,2.3302,0;
Duplicates	ChEBI193171
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193171.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193171.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193171.sdf