CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187171 (101613)

Formula C₂₂H₃₀O₄

MW 358.48

InChIKey SLNXHGURYZJBEC-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 14

Unbranched_Chain 8

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 2.26

logP 4.3885

PSA 74.6

MR 106.518

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.22321

PM7_Total_Energy_ev -4287.06962

PM7_Electronic_Energy_ev -37149.04217

PM7_Dipole_Debye 4.30052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 363.83

PM7_COSMO_Volue_cubic_ang 490.79

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 9.311

PM7_Global_Hardness_ev 4.6555

PM7_Global_Softness_ev 0.214799699280421

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -1.163875

PM7_Electrophilicity_ev 2.7863540167543763

OPENEYE_Name (4~{Z},7~{R},8~{E})-7-hydroxy-9-[(1~{R},2~{R})-2-[(2~{Z},5~{Z})-octa-2,5-dienyl]-5-oxo-cyclopent-3-en-1-yl]nona-4,8-dienoic acid

SMILES C1=CC(C(C1=O)C=CC(CC=CCCC(=O)O)O)CC=CCC=CCC

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

InChI 1/C22H30O4/c1-2-3-4-5-6-8-11-18-14-17-21(24)20(18)16-15-19(23)12-9-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H30O4/c1-2-3-4-5-6-8-11-18-14-17-21(24)20(18)16-15-19(23)12-9-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/b4-3-,8-6-,9-7-,16-15+/t18-,19-,20-/m1/s1

AuxInfo 1/1/N:15,18,9,7,16,6,10,8,11,19,17,20,21,2,5,4,1,13,22,14,3,12,26,23,24,25/E:(25,26)/F:15,18,9,7,16,6,10,8,11,19,17,20,21,2,5,4,1,13,22,14,3,12,26,23,25,24/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;;w6;w7;;w10;;s2;s3s4s13;;s6s7;s8s13;s9s15;s10;s11;s12s19;s5s20;d3;d12;s12;s22;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:;1.0014,0,0;-.3065,.9519,0;-.17,2.2843,0;.1369,3.236,0;3.9264,-1.1655,0;5.7521,-1.9819,0;3.8235,-.1708,0;5.855,-2.9766,0;-2.853,5.2511,0;-1.8753,5.4611,0;-4.8652,7.4762,0;1.3131,.9519,0;.5007,1.5426,0;7.6808,-3.7931,0;4.8393,-1.5737,0;2.9106,.2375,0;6.7679,-3.3849,0;-3.5237,5.9928,0;-1.2045,4.7194,0;-4.1944,6.7345,0;-.5338,3.9777,0;-1.2577,1.2606,0;-5.8429,7.2662,0;-4.5582,8.4279,0;.2079,4.6485,0;-.2944,-.4041,0;1.2948,-.4048,0;-.6589,2.1793,0;.6258,3.341,0;3.5214,-1.4587,0;6.1571,-1.6887,0;4.2285,.1225,0;5.45,-3.2699,0;-3.0065,4.7752,0;-1.7218,5.937,0;1.5635,1.3847,0;.8349,1.9145,0;7.8849,-3.3367,0;7.4767,-4.2496,0;8.1372,-3.9972,0;4.6351,-2.0301,0;5.0434,-1.1173,0;2.7065,-.219,0;3.1148,.6939,0;6.972,-2.9284,0;6.5638,-3.8413,0;-3.1529,6.3282,0;-3.8946,5.6574,0;-1.5754,4.384,0;-.8337,5.0548,0;-4.5653,6.3991,0;-3.8236,7.0698,0;-.9047,3.6423,0;-4.8936,8.7987,0;.6837,4.495,0;

Duplicates ChEBI187171

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187171.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187171.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187171.sdf

Formula	C₂₂H₃₀O₄
MW	358.48
InChIKey	SLNXHGURYZJBEC-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	14
Unbranched_Chain	8
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	2.26
logP	4.3885
PSA	74.6
MR	106.518
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.22321
PM7_Total_Energy_ev	-4287.06962
PM7_Electronic_Energy_ev	-37149.04217
PM7_Dipole_Debye	4.30052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	363.83
PM7_COSMO_Volue_cubic_ang	490.79
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	9.311
PM7_Global_Hardness_ev	4.6555
PM7_Global_Softness_ev	0.214799699280421
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-1.163875
PM7_Electrophilicity_ev	2.7863540167543763
OPENEYE_Name	(4~{Z},7~{R},8~{E})-7-hydroxy-9-[(1~{R},2~{R})-2-[(2~{Z},5~{Z})-octa-2,5-dienyl]-5-oxo-cyclopent-3-en-1-yl]nona-4,8-dienoic acid
SMILES	C1=CC(C(C1=O)C=CC(CC=CCCC(=O)O)O)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC[C@@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](C/C=CCCC(=O)O)O
InChI	1/C22H30O4/c1-2-3-4-5-6-8-11-18-14-17-21(24)20(18)16-15-19(23)12-9-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H30O4/c1-2-3-4-5-6-8-11-18-14-17-21(24)20(18)16-15-19(23)12-9-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/b4-3-,8-6-,9-7-,16-15+/t18-,19-,20-/m1/s1
AuxInfo	1/1/N:15,18,9,7,16,6,10,8,11,19,17,20,21,2,5,4,1,13,22,14,3,12,26,23,24,25/E:(25,26)/F:15,18,9,7,16,6,10,8,11,19,17,20,21,2,5,4,1,13,22,14,3,12,26,23,25,24/rA:56cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;;w6;w7;;w10;;s2;s3s4s13;;s6s7;s8s13;s9s15;s10;s11;s12s19;s5s20;d3;d12;s12;s22;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;/rC:;1.0014,0,0;-.3065,.9519,0;-.17,2.2843,0;.1369,3.236,0;3.9264,-1.1655,0;5.7521,-1.9819,0;3.8235,-.1708,0;5.855,-2.9766,0;-2.853,5.2511,0;-1.8753,5.4611,0;-4.8652,7.4762,0;1.3131,.9519,0;.5007,1.5426,0;7.6808,-3.7931,0;4.8393,-1.5737,0;2.9106,.2375,0;6.7679,-3.3849,0;-3.5237,5.9928,0;-1.2045,4.7194,0;-4.1944,6.7345,0;-.5338,3.9777,0;-1.2577,1.2606,0;-5.8429,7.2662,0;-4.5582,8.4279,0;.2079,4.6485,0;-.2944,-.4041,0;1.2948,-.4048,0;-.6589,2.1793,0;.6258,3.341,0;3.5214,-1.4587,0;6.1571,-1.6887,0;4.2285,.1225,0;5.45,-3.2699,0;-3.0065,4.7752,0;-1.7218,5.937,0;1.5635,1.3847,0;.8349,1.9145,0;7.8849,-3.3367,0;7.4767,-4.2496,0;8.1372,-3.9972,0;4.6351,-2.0301,0;5.0434,-1.1173,0;2.7065,-.219,0;3.1148,.6939,0;6.972,-2.9284,0;6.5638,-3.8413,0;-3.1529,6.3282,0;-3.8946,5.6574,0;-1.5754,4.384,0;-.8337,5.0548,0;-4.5653,6.3991,0;-3.8236,7.0698,0;-.9047,3.6423,0;-4.8936,8.7987,0;.6837,4.495,0;
Duplicates	ChEBI187171
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187171.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187171.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187171.sdf