CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192921 (106414)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey JTSWNPYSJJAOQQ-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 5.0056

PSA 54.37

MR 96.2158

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.0788

PM7_Total_Energy_ev -3720.04579

PM7_Electronic_Energy_ev -30517.28604

PM7_Dipole_Debye 5.02578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 348.7

PM7_COSMO_Volue_cubic_ang 432.95

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 3.1442652741994848

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

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

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

InChI 1/C20H28O3/c1-2-3-9-13-18-17(15-16-19(18)21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,12,15-16,18H,2-3,5,8-9,11,13-14H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H28O3/c1-2-3-9-13-18-17(15-16-19(18)21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,12,15-16,18H,2-3,5,8-9,11,13-14H2,1H3,(H,22,23)/b6-4-,10-7+,17-12-/t18-/m0/s1

AuxInfo 1/1/N:12,17,20,8,13,9,7,14,19,6,18,5,16,15,1,2,3,11,4,10,21,22,23/E:(22,23)/F:12,17,20,8,13,9,7,14,19,6,18,5,16,15,1,2,3,11,4,10,21,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w3;s5;w6;;w8;;s3s4;;s7s8;s9;s10;s11;s12;s14s15;s16;s17s19;d4;d10;s10;s1;s2;s5;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;1.5883,-.8097,0;2.5829,-.7063,0;3.1698,-1.516,0;5.159,-1.3092,0;5.7459,-2.1189,0;9.7245,-1.7053,0;1.3131,.9519,0;4.1931,5.9286,0;4.1644,-1.4126,0;6.7405,-2.0155,0;8.7298,-1.8087,0;2.1896,2.4666,0;3.6922,5.0631,0;7.7352,-1.9121,0;2.6905,3.3321,0;3.1914,4.1976,0;.4992,2.5426,0;10.3113,-2.515,0;10.1322,-.7922,0;-.2944,-.4041,0;-.7821,1.1062,0;1.3844,-1.2662,0;2.7868,-.2498,0;2.9659,-1.9725,0;5.3629,-.8527,0;5.542,-2.5754,0;1.7695,.7478,0;3.7604,6.1791,0;4.6259,5.6782,0;4.4436,6.3614,0;4.1127,-.9153,0;4.2161,-1.9099,0;6.6888,-1.5182,0;6.7922,-2.5128,0;8.7815,-2.306,0;8.6781,-1.3114,0;1.7569,2.717,0;2.6224,2.2161,0;4.125,4.8127,0;3.2595,5.3136,0;7.6835,-1.4148,0;7.7869,-2.4094,0;2.2577,3.5825,0;3.1233,3.0816,0;3.6241,3.9472,0;2.7586,4.448,0;10.6296,-.7406,0;

Duplicates ChEBI192921

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192921.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192921.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192921.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	JTSWNPYSJJAOQQ-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	5.0056
PSA	54.37
MR	96.2158
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.0788
PM7_Total_Energy_ev	-3720.04579
PM7_Electronic_Energy_ev	-30517.28604
PM7_Dipole_Debye	5.02578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	348.7
PM7_COSMO_Volue_cubic_ang	432.95
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	3.1442652741994848
OPENEYE_Name	(5~{Z},8~{E},10~{Z})-10-[(5~{S})-4-oxo-5-pentyl-cyclopent-2-en-1-ylidene]deca-5,8-dienoic acid
SMILES	C1=CC(=O)C(C1=CC=CCC=CCCCC(=O)O)CCCCC
Canonical_SMILES	CCCCC[C@H]1/C(=CC=CC/C=CCCCC(=O)O)/C=CC1=O
InChI	1/C20H28O3/c1-2-3-9-13-18-17(15-16-19(18)21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,12,15-16,18H,2-3,5,8-9,11,13-14H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H28O3/c1-2-3-9-13-18-17(15-16-19(18)21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,12,15-16,18H,2-3,5,8-9,11,13-14H2,1H3,(H,22,23)/b6-4-,10-7+,17-12-/t18-/m0/s1
AuxInfo	1/1/N:12,17,20,8,13,9,7,14,19,6,18,5,16,15,1,2,3,11,4,10,21,22,23/E:(22,23)/F:12,17,20,8,13,9,7,14,19,6,18,5,16,15,1,2,3,11,4,10,21,23,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w3;s5;w6;;w8;;s3s4;;s7s8;s9;s10;s11;s12;s14s15;s16;s17s19;d4;d10;s10;s1;s2;s5;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;1.5883,-.8097,0;2.5829,-.7063,0;3.1698,-1.516,0;5.159,-1.3092,0;5.7459,-2.1189,0;9.7245,-1.7053,0;1.3131,.9519,0;4.1931,5.9286,0;4.1644,-1.4126,0;6.7405,-2.0155,0;8.7298,-1.8087,0;2.1896,2.4666,0;3.6922,5.0631,0;7.7352,-1.9121,0;2.6905,3.3321,0;3.1914,4.1976,0;.4992,2.5426,0;10.3113,-2.515,0;10.1322,-.7922,0;-.2944,-.4041,0;-.7821,1.1062,0;1.3844,-1.2662,0;2.7868,-.2498,0;2.9659,-1.9725,0;5.3629,-.8527,0;5.542,-2.5754,0;1.7695,.7478,0;3.7604,6.1791,0;4.6259,5.6782,0;4.4436,6.3614,0;4.1127,-.9153,0;4.2161,-1.9099,0;6.6888,-1.5182,0;6.7922,-2.5128,0;8.7815,-2.306,0;8.6781,-1.3114,0;1.7569,2.717,0;2.6224,2.2161,0;4.125,4.8127,0;3.2595,5.3136,0;7.6835,-1.4148,0;7.7869,-2.4094,0;2.2577,3.5825,0;3.1233,3.0816,0;3.6241,3.9472,0;2.7586,4.448,0;10.6296,-.7406,0;
Duplicates	ChEBI192921
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192921.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192921.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192921.sdf