CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183543_s0 (98357)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey VVURZXYIXNNJCG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 11

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 2.751

PSA 66.76

MR 97.2386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.81258

PM7_Total_Energy_ev -4013.0836

PM7_Electronic_Energy_ev -30482.21673

PM7_Dipole_Debye 1.48764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.888

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 392.48

PM7_COSMO_Volue_cubic_ang 471.83

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 9.888

PM7_Energy_Gap_ev 9.756

PM7_Global_Hardness_ev 4.878

PM7_Global_Softness_ev 0.2050020500205002

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -1.2195

PM7_Electrophilicity_ev 2.5727859778597786

OPENEYE_Name [(9~{E},11~{R},16~{S})-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate

SMILES C(#CC(C=C)O)C#CC(C=CCCCCCCCCOC(=O)C)O

Canonical_SMILES CC(=O)OCCCCCCCC/C=C/[C@H](C#CC#C[C@H](C=C)O)O

InChI 1/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3

InChI_3D 1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10+/t19-,20+/m0/s1

AuxInfo 1/0/N:5,10,6,13,14,12,15,11,16,7,1,2,17,3,8,4,18,9,19,20,21,22,23,24/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;d5;;w7;;s9;s7;s11;s12;s13;s14;s15;s16;s17;s3s6;s4s8;d9;s19;s20;s9s18;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;/rC:;1,0,0;-1,0,0;2,0,0;-3.5,.866,0;-3,0,0;4.5,-.866,0;4,0,0;-1,-8.6603,0;-1.5,-9.5263,0;4,-1.7321,0;3.5,-2.5981,0;3,-3.4641,0;2.5,-4.3301,0;2,-5.1962,0;1.5,-6.0622,0;1,-6.9282,0;.5,-7.7942,0;-2,0,0;3,0,0;-1.5,-7.7942,0;-2,-1,0;3,1,0;0,-8.6603,0;-4,.866,0;-3.25,1.299,0;-3.25,-.433,0;5,-.866,0;4.25,.433,0;-1.933,-9.2763,0;-1.067,-9.7763,0;-1.75,-9.9593,0;3.567,-1.4821,0;4.433,-1.9821,0;3.067,-2.3481,0;3.933,-2.8481,0;2.567,-3.2141,0;3.433,-3.7141,0;2.067,-4.0801,0;2.933,-4.5801,0;1.567,-4.9462,0;2.433,-5.4462,0;1.067,-5.8122,0;1.933,-6.3122,0;.567,-6.6782,0;1.433,-7.1782,0;.067,-7.5442,0;.933,-8.0442,0;-2,.5,0;3,-.5,0;-1.567,-1.25,0;2.567,1.25,0;

Duplicates ChEBI183543_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183543_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183543_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183543_s0.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	VVURZXYIXNNJCG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	11
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	2.751
PSA	66.76
MR	97.2386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.81258
PM7_Total_Energy_ev	-4013.0836
PM7_Electronic_Energy_ev	-30482.21673
PM7_Dipole_Debye	1.48764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.888
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	392.48
PM7_COSMO_Volue_cubic_ang	471.83
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	9.888
PM7_Energy_Gap_ev	9.756
PM7_Global_Hardness_ev	4.878
PM7_Global_Softness_ev	0.2050020500205002
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-1.2195
PM7_Electrophilicity_ev	2.5727859778597786
OPENEYE_Name	[(9~{E},11~{R},16~{S})-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
SMILES	C(#CC(C=C)O)C#CC(C=CCCCCCCCCOC(=O)C)O
Canonical_SMILES	CC(=O)OCCCCCCCC/C=C/[C@H](C#CC#C[C@H](C=C)O)O
InChI	1/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3
InChI_3D	1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10+/t19-,20+/m0/s1
AuxInfo	1/0/N:5,10,6,13,14,12,15,11,16,7,1,2,17,3,8,4,18,9,19,20,21,22,23,24/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;d5;;w7;;s9;s7;s11;s12;s13;s14;s15;s16;s17;s3s6;s4s8;d9;s19;s20;s9s18;s5;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;/rC:;1,0,0;-1,0,0;2,0,0;-3.5,.866,0;-3,0,0;4.5,-.866,0;4,0,0;-1,-8.6603,0;-1.5,-9.5263,0;4,-1.7321,0;3.5,-2.5981,0;3,-3.4641,0;2.5,-4.3301,0;2,-5.1962,0;1.5,-6.0622,0;1,-6.9282,0;.5,-7.7942,0;-2,0,0;3,0,0;-1.5,-7.7942,0;-2,-1,0;3,1,0;0,-8.6603,0;-4,.866,0;-3.25,1.299,0;-3.25,-.433,0;5,-.866,0;4.25,.433,0;-1.933,-9.2763,0;-1.067,-9.7763,0;-1.75,-9.9593,0;3.567,-1.4821,0;4.433,-1.9821,0;3.067,-2.3481,0;3.933,-2.8481,0;2.567,-3.2141,0;3.433,-3.7141,0;2.067,-4.0801,0;2.933,-4.5801,0;1.567,-4.9462,0;2.433,-5.4462,0;1.067,-5.8122,0;1.933,-6.3122,0;.567,-6.6782,0;1.433,-7.1782,0;.067,-7.5442,0;.933,-8.0442,0;-2,.5,0;3,-.5,0;-1.567,-1.25,0;2.567,1.25,0;
Duplicates	ChEBI183543_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183543_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183543_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183543_s0.sdf