CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184244 (98975)

Formula C₁₈H₂₈O₄

MW 308.42

InChIKey KXMANOZDITZERP-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 1

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 2.46

logP 3.7883

PSA 74.6

MR 88.7116

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.70576

PM7_Total_Energy_ev -3771.07852

PM7_Electronic_Energy_ev -30638.11734

PM7_Dipole_Debye 4.31539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 321.21

PM7_COSMO_Volue_cubic_ang 414.18

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.724

PM7_Global_Hardness_ev 4.362

PM7_Global_Softness_ev 0.22925263640531865

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -1.0905

PM7_Electrophilicity_ev 2.761171939477304

OPENEYE_Name (~{E},9~{R})-11-(2-ethyl-3-oxo-cyclopenten-1-yl)-9-hydroxy-undec-10-enoic acid

SMILES C1(=C(CCC1=O)C=CC(CCCCCCCC(=O)O)O)CC

Canonical_SMILES CCC1=C(/C=C/[C@@H](CCCCCCCC(=O)O)O)CCC1=O

InChI 1/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m1/s1

AuxInfo 1/1/N:9,10,14,15,13,16,12,17,11,4,7,5,8,2,18,1,3,6,22,19,20,21/E:(21,22)/F:9,10,14,15,13,16,12,17,11,4,7,5,8,2,18,1,3,6,22,19,21,20/rA:50cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;s2;s3s7;;s1s9;s6;s11;s12;s13;s14;s15;s16;s5s17;d3;d6;s6;s18;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;1.0014,0,0;-.3065,.9519,0;1.5883,-.8097,0;2.5829,-.7063,0;7.8646,-7.9935,0;1.3131,.9519,0;.5007,1.5426,0;-1.1777,-1.6165,0;-.5889,-.8082,0;7.2778,-7.1838,0;6.6909,-6.3741,0;6.1041,-5.5644,0;5.5172,-4.7547,0;4.9303,-3.9451,0;4.3435,-3.1354,0;3.7566,-2.3257,0;3.1698,-1.516,0;-1.2577,1.2606,0;7.4569,-8.9066,0;8.8593,-7.8901,0;3.9794,-.9291,0;1.3844,-1.2662,0;2.7868,-.2498,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.4721,-2.0206,0;-.1847,-1.1027,0;-.993,-.5138,0;6.8729,-7.4772,0;7.6826,-6.8904,0;6.2861,-6.6675,0;7.0958,-6.0807,0;5.6992,-5.8579,0;6.5089,-5.271,0;5.1124,-5.0482,0;5.922,-4.4613,0;4.5255,-4.2385,0;5.3352,-3.6516,0;3.9386,-3.4288,0;4.7483,-2.8419,0;3.3518,-2.6191,0;4.1615,-2.0322,0;2.7649,-1.8094,0;9.1527,-8.2949,0;3.9278,-.4318,0;

Duplicates ChEBI184244;ChEBI185700

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184244.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184244.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184244.sdf

Formula	C₁₈H₂₈O₄
MW	308.42
InChIKey	KXMANOZDITZERP-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	1
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	2.46
logP	3.7883
PSA	74.6
MR	88.7116
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.70576
PM7_Total_Energy_ev	-3771.07852
PM7_Electronic_Energy_ev	-30638.11734
PM7_Dipole_Debye	4.31539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	321.21
PM7_COSMO_Volue_cubic_ang	414.18
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.724
PM7_Global_Hardness_ev	4.362
PM7_Global_Softness_ev	0.22925263640531865
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-1.0905
PM7_Electrophilicity_ev	2.761171939477304
OPENEYE_Name	(~{E},9~{R})-11-(2-ethyl-3-oxo-cyclopenten-1-yl)-9-hydroxy-undec-10-enoic acid
SMILES	C1(=C(CCC1=O)C=CC(CCCCCCCC(=O)O)O)CC
Canonical_SMILES	CCC1=C(/C=C/[C@@H](CCCCCCCC(=O)O)O)CCC1=O
InChI	1/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H28O4/c1-2-16-14(11-13-17(16)20)10-12-15(19)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m1/s1
AuxInfo	1/1/N:9,10,14,15,13,16,12,17,11,4,7,5,8,2,18,1,3,6,22,19,20,21/E:(21,22)/F:9,10,14,15,13,16,12,17,11,4,7,5,8,2,18,1,3,6,22,19,21,20/rA:50cCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;s2;s3s7;;s1s9;s6;s11;s12;s13;s14;s15;s16;s5s17;d3;d6;s6;s18;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s22;/rC:;1.0014,0,0;-.3065,.9519,0;1.5883,-.8097,0;2.5829,-.7063,0;7.8646,-7.9935,0;1.3131,.9519,0;.5007,1.5426,0;-1.1777,-1.6165,0;-.5889,-.8082,0;7.2778,-7.1838,0;6.6909,-6.3741,0;6.1041,-5.5644,0;5.5172,-4.7547,0;4.9303,-3.9451,0;4.3435,-3.1354,0;3.7566,-2.3257,0;3.1698,-1.516,0;-1.2577,1.2606,0;7.4569,-8.9066,0;8.8593,-7.8901,0;3.9794,-.9291,0;1.3844,-1.2662,0;2.7868,-.2498,0;1.5635,1.3847,0;1.7695,.7478,0;.1653,1.9134,0;.8349,1.9145,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.4721,-2.0206,0;-.1847,-1.1027,0;-.993,-.5138,0;6.8729,-7.4772,0;7.6826,-6.8904,0;6.2861,-6.6675,0;7.0958,-6.0807,0;5.6992,-5.8579,0;6.5089,-5.271,0;5.1124,-5.0482,0;5.922,-4.4613,0;4.5255,-4.2385,0;5.3352,-3.6516,0;3.9386,-3.4288,0;4.7483,-2.8419,0;3.3518,-2.6191,0;4.1615,-2.0322,0;2.7649,-1.8094,0;9.1527,-8.2949,0;3.9278,-.4318,0;
Duplicates	ChEBI184244;ChEBI185700
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184244.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184244.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184244.sdf