CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184761 (99456)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey WCMBVZNXINALLE-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 -175.53488

PM7_Total_Energy_ev -4042.92701

PM7_Electronic_Energy_ev -32810.17135

PM7_Dipole_Debye 3.39351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.725

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 371.79

PM7_COSMO_Volue_cubic_ang 455.4

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 9.725

PM7_Energy_Gap_ev 9.204

PM7_Global_Hardness_ev 4.602

PM7_Global_Softness_ev 0.21729682746631898

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -1.1505

PM7_Electrophilicity_ev 2.8514916340721426

OPENEYE_Name (5~{Z},8~{R},9~{E})-8-hydroxy-10-[(1~{R},5~{S})-2-oxo-5-pentyl-cyclopent-3-en-1-yl]deca-5,9-dienoic acid

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

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

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

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

AuxInfo 1/1/N:11,16,19,6,12,18,7,17,15,13,14,2,5,4,1,9,20,10,3,8,24,21,22,23/E:(23,24)/F:11,16,19,6,12,18,7,17,15,13,14,2,5,4,1,9,20,10,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;w6;;s2;s3s4s9;;s6;s7;s8;s9;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;-.17,2.2843,0;.1369,3.236,0;-2.853,5.2511,0;-1.8753,5.4611,0;-5.5359,8.2179,0;1.3131,.9519,0;.5007,1.5426,0;6.5621,-1.3955,0;-3.5237,5.9928,0;-1.2045,4.7194,0;-4.8652,7.4762,0;2.9106,.2375,0;5.6493,-.9872,0;-4.1944,6.7345,0;3.8235,-.1708,0;4.7364,-.579,0;-.5338,3.9777,0;-1.2577,1.2606,0;-6.5136,8.0079,0;-5.229,9.1696,0;.2079,4.6485,0;-.2944,-.4041,0;1.2948,-.4048,0;-.6589,2.1793,0;.6258,3.341,0;-3.0065,4.7752,0;-1.7218,5.937,0;1.5635,1.3847,0;.8349,1.9145,0;6.7662,-.9391,0;6.358,-1.8519,0;7.0186,-1.5996,0;-3.1529,6.3282,0;-3.8946,5.6574,0;-1.5754,4.384,0;-.8337,5.0548,0;-5.236,7.1408,0;-4.4943,7.8115,0;3.1148,.6939,0;2.7065,-.219,0;5.4451,-1.4437,0;5.8534,-.5308,0;-3.8236,7.0698,0;-4.5653,6.3991,0;4.0276,.2857,0;3.6194,-.6272,0;4.5323,-1.0354,0;4.9405,-.1226,0;-.9047,3.6423,0;-5.5643,9.5404,0;.6837,4.495,0;

Duplicates ChEBI184761

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184761.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184761.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184761.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	WCMBVZNXINALLE-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	-175.53488
PM7_Total_Energy_ev	-4042.92701
PM7_Electronic_Energy_ev	-32810.17135
PM7_Dipole_Debye	3.39351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.725
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	371.79
PM7_COSMO_Volue_cubic_ang	455.4
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	9.725
PM7_Energy_Gap_ev	9.204
PM7_Global_Hardness_ev	4.602
PM7_Global_Softness_ev	0.21729682746631898
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-1.1505
PM7_Electrophilicity_ev	2.8514916340721426
OPENEYE_Name	(5~{Z},8~{R},9~{E})-8-hydroxy-10-[(1~{R},5~{S})-2-oxo-5-pentyl-cyclopent-3-en-1-yl]deca-5,9-dienoic acid
SMILES	C1=CC(C(C1=O)C=CC(CC=CCCCC(=O)O)O)CCCCC
Canonical_SMILES	CCCCC[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](C/C=CCCCC(=O)O)O
InChI	1/C20H30O4/c1-2-3-6-9-16-12-15-19(22)18(16)14-13-17(21)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H30O4/c1-2-3-6-9-16-12-15-19(22)18(16)14-13-17(21)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17+,18+/m0/s1
AuxInfo	1/1/N:11,16,19,6,12,18,7,17,15,13,14,2,5,4,1,9,20,10,3,8,24,21,22,23/E:(23,24)/F:11,16,19,6,12,18,7,17,15,13,14,2,5,4,1,9,20,10,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;w6;;s2;s3s4s9;;s6;s7;s8;s9;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;-.17,2.2843,0;.1369,3.236,0;-2.853,5.2511,0;-1.8753,5.4611,0;-5.5359,8.2179,0;1.3131,.9519,0;.5007,1.5426,0;6.5621,-1.3955,0;-3.5237,5.9928,0;-1.2045,4.7194,0;-4.8652,7.4762,0;2.9106,.2375,0;5.6493,-.9872,0;-4.1944,6.7345,0;3.8235,-.1708,0;4.7364,-.579,0;-.5338,3.9777,0;-1.2577,1.2606,0;-6.5136,8.0079,0;-5.229,9.1696,0;.2079,4.6485,0;-.2944,-.4041,0;1.2948,-.4048,0;-.6589,2.1793,0;.6258,3.341,0;-3.0065,4.7752,0;-1.7218,5.937,0;1.5635,1.3847,0;.8349,1.9145,0;6.7662,-.9391,0;6.358,-1.8519,0;7.0186,-1.5996,0;-3.1529,6.3282,0;-3.8946,5.6574,0;-1.5754,4.384,0;-.8337,5.0548,0;-5.236,7.1408,0;-4.4943,7.8115,0;3.1148,.6939,0;2.7065,-.219,0;5.4451,-1.4437,0;5.8534,-.5308,0;-3.8236,7.0698,0;-4.5653,6.3991,0;4.0276,.2857,0;3.6194,-.6272,0;4.5323,-1.0354,0;4.9405,-.1226,0;-.9047,3.6423,0;-5.5643,9.5404,0;.6837,4.495,0;
Duplicates	ChEBI184761
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184761.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184761.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184761.sdf