CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191049 (104908)

Formula C₁₈H₂₈O₅

MW 324.42

InChIKey ODCZJZWSXPVLAW-UYBDAZJANA-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 4

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.0841

PSA 83.83

MR 89.7966

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.83014

PM7_Total_Energy_ev -4065.54781

PM7_Electronic_Energy_ev -29046.42692

PM7_Dipole_Debye 2.45295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 381.14

PM7_COSMO_Volue_cubic_ang 433.87

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 9.565

PM7_Global_Hardness_ev 4.7825

PM7_Global_Softness_ev 0.20909566126502874

PM7_Chemical_Potential_ev -5.0755

PM7_Electronigativity_ev 5.0755

PM7_Back_Donation_Energy_ev -1.195625

PM7_Electrophilicity_ev 2.693225326711971

OPENEYE_Name (2~{E},4~{E},7~{R})-11-[(2~{R},3~{R})-3-(hydroxymethyl)-4-oxo-oxetan-2-yl]-3,5,7-trimethyl-undeca-2,4-dienoic acid

SMILES C1(=O)C(C(O1)CCCCC(C)CC(=CC(=CC(=O)O)C)C)CO

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

InChI 1/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/b13-9+,14-10+/t12-,15-,16-/m1/s1

AuxInfo 1/1/N:11,10,9,16,15,17,14,12,3,2,13,18,5,4,7,8,6,1,23,20,22,19,21/E:(20,21)/F:11,10,9,16,15,17,14,12,3,2,13,18,5,4,7,8,6,1,23,22,20,19,21/rA:51cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2s3;w3;s2;s1;s7;s4;s5;;s5;s7;s8;s14;s15;s16;s11s12s17;d1;d6;s1s8;s6;s13;s2;s3;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s23;/rC:.0051,.9999,0;1.2321,-7.0064,0;2.1058,-5.5108,0;2.1007,-6.5108,0;2.9744,-5.0152,0;1.227,-8.0064,0;;.9999,-.0051,0;2.9642,-7.0152,0;3.8378,-5.5196,0;1.9846,-3.0102,0;2.9795,-4.0152,0;-1,.0051,0;1.9999,-.0102,0;2.9999,-.0153,0;2.9948,-1.0153,0;2.9897,-2.0153,0;2.9846,-3.0153,0;-.6984,1.7106,0;2.0905,-8.5108,0;1.005,.9948,0;.3585,-8.5019,0;-2,.0102,0;.8004,-6.7542,0;1.6741,-5.2586,0;-.0026,-.5,0;.9973,-.5051,0;3.2164,-6.5835,0;2.712,-7.4469,0;3.3959,-7.2674,0;3.5856,-5.9514,0;4.09,-5.0879,0;4.2696,-5.7719,0;1.9871,-2.5102,0;1.982,-3.5102,0;1.4846,-3.0076,0;3.4795,-4.0178,0;2.4795,-4.0127,0;-1.0025,-.4949,0;-.9974,.5051,0;1.9973,-.5102,0;2.0024,.4898,0;3.4999,-.0179,0;3.0024,.4847,0;2.4948,-1.0127,0;3.4948,-1.0178,0;2.4897,-2.0127,0;3.4897,-2.0178,0;3.4846,-3.0178,0;.3559,-9.0019,0;-2.2522,-.4215,0;

Duplicates ChEBI191049

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191049.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191049.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191049.sdf

Formula	C₁₈H₂₈O₅
MW	324.42
InChIKey	ODCZJZWSXPVLAW-UYBDAZJANA-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	4
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.0841
PSA	83.83
MR	89.7966
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.83014
PM7_Total_Energy_ev	-4065.54781
PM7_Electronic_Energy_ev	-29046.42692
PM7_Dipole_Debye	2.45295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	381.14
PM7_COSMO_Volue_cubic_ang	433.87
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	9.565
PM7_Global_Hardness_ev	4.7825
PM7_Global_Softness_ev	0.20909566126502874
PM7_Chemical_Potential_ev	-5.0755
PM7_Electronigativity_ev	5.0755
PM7_Back_Donation_Energy_ev	-1.195625
PM7_Electrophilicity_ev	2.693225326711971
OPENEYE_Name	(2~{E},4~{E},7~{R})-11-[(2~{R},3~{R})-3-(hydroxymethyl)-4-oxo-oxetan-2-yl]-3,5,7-trimethyl-undeca-2,4-dienoic acid
SMILES	C1(=O)C(C(O1)CCCCC(C)CC(=CC(=CC(=O)O)C)C)CO
Canonical_SMILES	OC[C@H]1C(=O)O[C@@H]1CCCC[C@H](C/C(=C/C(=C/C(=O)O)/C)/C)C
InChI	1/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/b13-9+,14-10+/t12-,15-,16-/m1/s1
AuxInfo	1/1/N:11,10,9,16,15,17,14,12,3,2,13,18,5,4,7,8,6,1,23,20,22,19,21/E:(20,21)/F:11,10,9,16,15,17,14,12,3,2,13,18,5,4,7,8,6,1,23,22,20,19,21/rA:51cCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2s3;w3;s2;s1;s7;s4;s5;;s5;s7;s8;s14;s15;s16;s11s12s17;d1;d6;s1s8;s6;s13;s2;s3;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s23;/rC:.0051,.9999,0;1.2321,-7.0064,0;2.1058,-5.5108,0;2.1007,-6.5108,0;2.9744,-5.0152,0;1.227,-8.0064,0;;.9999,-.0051,0;2.9642,-7.0152,0;3.8378,-5.5196,0;1.9846,-3.0102,0;2.9795,-4.0152,0;-1,.0051,0;1.9999,-.0102,0;2.9999,-.0153,0;2.9948,-1.0153,0;2.9897,-2.0153,0;2.9846,-3.0153,0;-.6984,1.7106,0;2.0905,-8.5108,0;1.005,.9948,0;.3585,-8.5019,0;-2,.0102,0;.8004,-6.7542,0;1.6741,-5.2586,0;-.0026,-.5,0;.9973,-.5051,0;3.2164,-6.5835,0;2.712,-7.4469,0;3.3959,-7.2674,0;3.5856,-5.9514,0;4.09,-5.0879,0;4.2696,-5.7719,0;1.9871,-2.5102,0;1.982,-3.5102,0;1.4846,-3.0076,0;3.4795,-4.0178,0;2.4795,-4.0127,0;-1.0025,-.4949,0;-.9974,.5051,0;1.9973,-.5102,0;2.0024,.4898,0;3.4999,-.0179,0;3.0024,.4847,0;2.4948,-1.0127,0;3.4948,-1.0178,0;2.4897,-2.0127,0;3.4897,-2.0178,0;3.4846,-3.0178,0;.3559,-9.0019,0;-2.2522,-.4215,0;
Duplicates	ChEBI191049
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191049.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191049.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191049.sdf