CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27820 (7852)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey MYHXHCUNDDAEOZ-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 -170.57673

PM7_Total_Energy_ev -4042.85688

PM7_Electronic_Energy_ev -32158.70397

PM7_Dipole_Debye 2.89831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.926

PM7_LUMO_Energy_ev -0.35

PM7_COSMO_Area_square_ang 383.63

PM7_COSMO_Volue_cubic_ang 455.62

PM7_Electron_Affinity_ev 0.35

PM7_Ionization_Energy_ev 9.926

PM7_Energy_Gap_ev 9.576

PM7_Global_Hardness_ev 4.788

PM7_Global_Softness_ev 0.20885547201336674

PM7_Chemical_Potential_ev -5.138

PM7_Electronigativity_ev 5.138

PM7_Back_Donation_Energy_ev -1.197

PM7_Electrophilicity_ev 2.756792397660819

OPENEYE_Name (~{Z})-7-[(1~{R},2~{S})-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopent-3-en-1-yl]hept-5-enoic acid

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

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

InChI 1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)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/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)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-,14-12+/t16-,17-,18+/m0/s1

AuxInfo 1/1/N:11,15,17,7,13,18,6,16,19,12,14,4,2,5,1,9,20,10,3,8,24,21,22,23/E:(23,24)/F:11,15,17,7,13,18,6,16,19,12,14,4,2,5,1,9,20,10,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;w6;;s2s4;s3s9;;s6s10;s7;s8;s11;s13s14;s15;s17;s18;s5s19;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;1.814,1.8174,0;2.814,1.8164,0;-1.3438,3.5823,0;-1.0369,4.534,0;-3.7198,7.5008,0;1.3131,.9519,0;.5007,1.5426,0;5.8192,7.0095,0;-.6731,2.8406,0;-1.7076,5.2757,0;-3.0491,6.7591,0;5.3183,6.144,0;-2.3783,6.0174,0;4.8175,5.2785,0;4.3166,4.413,0;3.8157,3.5475,0;3.3148,2.6819,0;-1.2577,1.2606,0;-3.4128,8.4525,0;-4.6975,7.2908,0;4.1804,2.1811,0;-.2944,-.4041,0;1.2948,-.4048,0;1.5644,2.2507,0;3.0635,1.3831,0;-1.8327,3.4773,0;-.548,4.639,0;1.7695,.7478,0;.8349,1.9145,0;5.3864,7.26,0;6.252,6.7591,0;6.0696,7.4423,0;-.3022,3.1759,0;-1.0439,2.5052,0;-2.0784,4.9403,0;-1.3367,5.6111,0;-2.6782,7.0944,0;-3.4199,6.4237,0;5.7511,5.8936,0;4.8856,6.3945,0;-2.7492,5.682,0;-2.0075,6.3528,0;5.2502,5.0281,0;4.3847,5.5289,0;4.7494,4.1625,0;3.8838,4.6634,0;4.2485,3.297,0;3.383,3.7979,0;2.8821,2.9324,0;-5.0329,7.6616,0;4.1799,1.6811,0;

Duplicates ChEBI27820;ChEBI184988;ChEBI186015;ChEBI194257

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27820.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27820.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27820.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	MYHXHCUNDDAEOZ-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	-170.57673
PM7_Total_Energy_ev	-4042.85688
PM7_Electronic_Energy_ev	-32158.70397
PM7_Dipole_Debye	2.89831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.926
PM7_LUMO_Energy_ev	-0.35
PM7_COSMO_Area_square_ang	383.63
PM7_COSMO_Volue_cubic_ang	455.62
PM7_Electron_Affinity_ev	0.35
PM7_Ionization_Energy_ev	9.926
PM7_Energy_Gap_ev	9.576
PM7_Global_Hardness_ev	4.788
PM7_Global_Softness_ev	0.20885547201336674
PM7_Chemical_Potential_ev	-5.138
PM7_Electronigativity_ev	5.138
PM7_Back_Donation_Energy_ev	-1.197
PM7_Electrophilicity_ev	2.756792397660819
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{S})-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopent-3-en-1-yl]hept-5-enoic acid
SMILES	C1=CC(C(C1=O)CC=CCCCC(=O)O)C=CC(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=CCCCC(=O)O)O
InChI	1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)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/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)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-,14-12+/t16-,17-,18+/m0/s1
AuxInfo	1/1/N:11,15,17,7,13,18,6,16,19,12,14,4,2,5,1,9,20,10,3,8,24,21,22,23/E:(23,24)/F:11,15,17,7,13,18,6,16,19,12,14,4,2,5,1,9,20,10,3,8,24,21,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;;w6;;s2s4;s3s9;;s6s10;s7;s8;s11;s13s14;s15;s17;s18;s5s19;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;1.814,1.8174,0;2.814,1.8164,0;-1.3438,3.5823,0;-1.0369,4.534,0;-3.7198,7.5008,0;1.3131,.9519,0;.5007,1.5426,0;5.8192,7.0095,0;-.6731,2.8406,0;-1.7076,5.2757,0;-3.0491,6.7591,0;5.3183,6.144,0;-2.3783,6.0174,0;4.8175,5.2785,0;4.3166,4.413,0;3.8157,3.5475,0;3.3148,2.6819,0;-1.2577,1.2606,0;-3.4128,8.4525,0;-4.6975,7.2908,0;4.1804,2.1811,0;-.2944,-.4041,0;1.2948,-.4048,0;1.5644,2.2507,0;3.0635,1.3831,0;-1.8327,3.4773,0;-.548,4.639,0;1.7695,.7478,0;.8349,1.9145,0;5.3864,7.26,0;6.252,6.7591,0;6.0696,7.4423,0;-.3022,3.1759,0;-1.0439,2.5052,0;-2.0784,4.9403,0;-1.3367,5.6111,0;-2.6782,7.0944,0;-3.4199,6.4237,0;5.7511,5.8936,0;4.8856,6.3945,0;-2.7492,5.682,0;-2.0075,6.3528,0;5.2502,5.0281,0;4.3847,5.5289,0;4.7494,4.1625,0;3.8838,4.6634,0;4.2485,3.297,0;3.383,3.7979,0;2.8821,2.9324,0;-5.0329,7.6616,0;4.1799,1.6811,0;
Duplicates	ChEBI27820;ChEBI184988;ChEBI186015;ChEBI194257
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27820.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27820.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27820.sdf