CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185661 (100261)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey LDOCIRJMPUHXRM-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 8

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 1

XLogP3 0

XLogP 5.06

logP 5.2296

PSA 54.37

MR 96.6898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.11356

PM7_Total_Energy_ev -3747.83075

PM7_Electronic_Energy_ev -28868.56645

PM7_Dipole_Debye 4.17042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 384.34

PM7_COSMO_Volue_cubic_ang 447.9

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 3.1404668370488977

OPENEYE_Name 7-[(1~{R},2~{Z})-2-[(~{E})-oct-2-enylidene]-5-oxo-cyclopent-3-en-1-yl]heptanoic acid

SMILES C1=CC(=O)C(C1=CC=CCCCCC)CCCCCCC(=O)O

Canonical_SMILES CCCCC/C=C/C=C1/C=CC(=O)[C@@H]1CCCCCCC(=O)O

InChI 1/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6,9,12,15-16,18H,2-5,7-8,10-11,13-14H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6,9,12,15-16,18H,2-5,7-8,10-11,13-14H2,1H3,(H,22,23)/b9-6+,17-12-/t18-/m1/s1

AuxInfo 1/1/N:10,14,18,15,11,7,20,19,6,17,16,5,13,12,1,2,3,9,4,8,21,22,23/E:(22,23)/F:10,14,18,15,11,7,20,19,6,17,16,5,13,12,1,2,3,9,4,8,21,23,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w3;s5;w6;;s3s4;;s7;s8;s9;s10;s11;s12;s13;s14s15;s16;s17s19;d4;d8;s8;s1;s2;s5;s6;s7;s9;s10;s10;s10;s11;s11;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;1.1805,-1.7228,0;1.7673,-2.5325,0;5.1949,7.6597,0;1.3131,.9519,0;-.2716,-7.0979,0;1.3596,-3.4455,0;4.694,6.7942,0;2.1896,2.4666,0;.1362,-6.1848,0;.9518,-4.3586,0;4.1931,5.9286,0;2.6905,3.3321,0;.544,-5.2717,0;3.6922,5.0631,0;3.1914,4.1976,0;.4992,2.5426,0;6.1949,7.6587,0;4.6957,8.5262,0;-.2944,-.4041,0;-.7821,1.1062,0;2.0856,-.758,0;.6832,-1.7745,0;2.2647,-2.4808,0;1.7695,.7478,0;-.7281,-6.894,0;.185,-7.3017,0;-.4755,-7.5544,0;.903,-3.2416,0;1.8161,-3.6494,0;5.1267,6.5437,0;4.2612,7.0446,0;1.7569,2.717,0;2.6224,2.2161,0;.5928,-6.3887,0;-.3203,-5.9809,0;.4952,-4.1547,0;1.4083,-4.5625,0;4.6259,5.6782,0;3.7604,6.1791,0;2.2577,3.5825,0;3.1233,3.0816,0;1.0005,-5.4756,0;.0875,-5.0678,0;4.125,4.8127,0;3.2595,5.3136,0;2.7586,4.448,0;3.6241,3.9472,0;4.9462,8.959,0;

Duplicates ChEBI185661

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185661.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185661.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185661.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	LDOCIRJMPUHXRM-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	8
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	1
XLogP3	0
XLogP	5.06
logP	5.2296
PSA	54.37
MR	96.6898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.11356
PM7_Total_Energy_ev	-3747.83075
PM7_Electronic_Energy_ev	-28868.56645
PM7_Dipole_Debye	4.17042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	384.34
PM7_COSMO_Volue_cubic_ang	447.9
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	3.1404668370488977
OPENEYE_Name	7-[(1~{R},2~{Z})-2-[(~{E})-oct-2-enylidene]-5-oxo-cyclopent-3-en-1-yl]heptanoic acid
SMILES	C1=CC(=O)C(C1=CC=CCCCCC)CCCCCCC(=O)O
Canonical_SMILES	CCCCC/C=C/C=C1/C=CC(=O)[C@@H]1CCCCCCC(=O)O
InChI	1/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6,9,12,15-16,18H,2-5,7-8,10-11,13-14H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6,9,12,15-16,18H,2-5,7-8,10-11,13-14H2,1H3,(H,22,23)/b9-6+,17-12-/t18-/m1/s1
AuxInfo	1/1/N:10,14,18,15,11,7,20,19,6,17,16,5,13,12,1,2,3,9,4,8,21,22,23/E:(22,23)/F:10,14,18,15,11,7,20,19,6,17,16,5,13,12,1,2,3,9,4,8,21,23,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w3;s5;w6;;s3s4;;s7;s8;s9;s10;s11;s12;s13;s14s15;s16;s17s19;d4;d8;s8;s1;s2;s5;s6;s7;s9;s10;s10;s10;s11;s11;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;1.1805,-1.7228,0;1.7673,-2.5325,0;5.1949,7.6597,0;1.3131,.9519,0;-.2716,-7.0979,0;1.3596,-3.4455,0;4.694,6.7942,0;2.1896,2.4666,0;.1362,-6.1848,0;.9518,-4.3586,0;4.1931,5.9286,0;2.6905,3.3321,0;.544,-5.2717,0;3.6922,5.0631,0;3.1914,4.1976,0;.4992,2.5426,0;6.1949,7.6587,0;4.6957,8.5262,0;-.2944,-.4041,0;-.7821,1.1062,0;2.0856,-.758,0;.6832,-1.7745,0;2.2647,-2.4808,0;1.7695,.7478,0;-.7281,-6.894,0;.185,-7.3017,0;-.4755,-7.5544,0;.903,-3.2416,0;1.8161,-3.6494,0;5.1267,6.5437,0;4.2612,7.0446,0;1.7569,2.717,0;2.6224,2.2161,0;.5928,-6.3887,0;-.3203,-5.9809,0;.4952,-4.1547,0;1.4083,-4.5625,0;4.6259,5.6782,0;3.7604,6.1791,0;2.2577,3.5825,0;3.1233,3.0816,0;1.0005,-5.4756,0;.0875,-5.0678,0;4.125,4.8127,0;3.2595,5.3136,0;2.7586,4.448,0;3.6241,3.9472,0;4.9462,8.959,0;
Duplicates	ChEBI185661
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185661.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185661.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185661.sdf