CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27814_t1 (7847)

Formula C₂₀H₂₉O₄

MW 333.45

InChIKey PFAITAZKDRRHRA-CWVHRCKCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 4.3665

PSA 74.6

MR 99.4916

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.68969

PM7_Total_Energy_ev -4030.71854

PM7_Electronic_Energy_ev -32146.58493

PM7_Dipole_Debye 1.71333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.035

PM7_LUMO_Energy_ev 1.709

PM7_COSMO_Area_square_ang 367.36

PM7_COSMO_Volue_cubic_ang 466.56

PM7_Electron_Affinity_ev -1.709

PM7_Ionization_Energy_ev 5.035

PM7_Energy_Gap_ev 6.744

PM7_Global_Hardness_ev 3.372

PM7_Global_Softness_ev 0.29655990510083036

PM7_Chemical_Potential_ev -1.663

PM7_Electronigativity_ev 1.663

PM7_Back_Donation_Energy_ev -0.843

PM7_Electrophilicity_ev 0.4100784400948992

OPENEYE_Name (5~{S},6~{Z},8~{E},10~{E},13~{E})-5-hydroxy-12-oxo-icosa-6,8,10,13-tetraenoate

SMILES C(=CC=CC(CCCC(=O)[O-])O)C=CC(=O)C=CCCCCCC

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

InChI 1/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-11,13-15,19,22H,2-6,12,16-17H2,1H3,(H,23,24)/p-1/fC20H29O4/q-1

InChI_3D 1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-11,13-15,19,22H,2-6,12,16-17H2,1H3,(H,23,24)/b8-7+,13-9+,14-10+,15-11-/t19-/m1/s1

AuxInfo 1/1/N:11,15,18,16,13,8,1,2,7,3,5,17,12,4,6,19,14,9,20,10,21,24,22,23/E:(23,24)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;;s7;s4;;;w7s9;s8;s10;s11;s13;s14;s15s16;s17;s6s19;d9;d10;s10;s20;s1;s2;s3;s4;s5;s6;s7;s8;s8;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-3.5,2.5981,0;-4.5,2.5981,0;-2,1.7321,0;2,-6.9282,0;-9.5,2.5981,0;-3,1.7321,0;-5.5,2.5981,0;1.5,-6.0622,0;-8.5,2.5981,0;-6.5,2.5981,0;1,-5.1962,0;-7.5,2.5981,0;.5,-4.3301,0;0,-3.4641,0;-1.5,2.5981,0;3,-6.9282,0;1.5,-7.7942,0;-.866,-3.9641,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;.5,-1.7321,0;-1,-2.5981,0;-3.25,3.0311,0;-4.5,3.0981,0;-4.5,2.0981,0;-9.5,3.0981,0;-9.5,2.0981,0;-10,2.5981,0;-3.25,1.299,0;-5.5,3.0981,0;-5.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;-8.5,2.0981,0;-8.5,3.0981,0;-6.5,3.0981,0;-6.5,2.0981,0;1.433,-4.9462,0;.567,-5.4462,0;-7.5,2.0981,0;-7.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;.433,-3.2141,0;-1.299,-3.7141,0;

Duplicates ChEBI27814_t1;ChEBI133309_t1;ChEBI133974_t1;ChEBI136597_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27814_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27814_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27814_t1.sdf

Formula	C₂₀H₂₉O₄
MW	333.45
InChIKey	PFAITAZKDRRHRA-CWVHRCKCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	4.3665
PSA	74.6
MR	99.4916
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.68969
PM7_Total_Energy_ev	-4030.71854
PM7_Electronic_Energy_ev	-32146.58493
PM7_Dipole_Debye	1.71333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.035
PM7_LUMO_Energy_ev	1.709
PM7_COSMO_Area_square_ang	367.36
PM7_COSMO_Volue_cubic_ang	466.56
PM7_Electron_Affinity_ev	-1.709
PM7_Ionization_Energy_ev	5.035
PM7_Energy_Gap_ev	6.744
PM7_Global_Hardness_ev	3.372
PM7_Global_Softness_ev	0.29655990510083036
PM7_Chemical_Potential_ev	-1.663
PM7_Electronigativity_ev	1.663
PM7_Back_Donation_Energy_ev	-0.843
PM7_Electrophilicity_ev	0.4100784400948992
OPENEYE_Name	(5~{S},6~{Z},8~{E},10~{E},13~{E})-5-hydroxy-12-oxo-icosa-6,8,10,13-tetraenoate
SMILES	C(=CC=CC(CCCC(=O)[O-])O)C=CC(=O)C=CCCCCCC
Canonical_SMILES	CCCCCC/C=C/C(=O)/C=C/C=C/C=C[C@H](CCCC(=O)O)O
InChI	1/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-11,13-15,19,22H,2-6,12,16-17H2,1H3,(H,23,24)/p-1/fC20H29O4/q-1
InChI_3D	1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-11,13-15,19,22H,2-6,12,16-17H2,1H3,(H,23,24)/b8-7+,13-9+,14-10+,15-11-/t19-/m1/s1
AuxInfo	1/1/N:11,15,18,16,13,8,1,2,7,3,5,17,12,4,6,19,14,9,20,10,21,24,22,23/E:(23,24)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;;s7;s4;;;w7s9;s8;s10;s11;s13;s14;s15s16;s17;s6s19;d9;d10;s10;s20;s1;s2;s3;s4;s5;s6;s7;s8;s8;s11;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-3.5,2.5981,0;-4.5,2.5981,0;-2,1.7321,0;2,-6.9282,0;-9.5,2.5981,0;-3,1.7321,0;-5.5,2.5981,0;1.5,-6.0622,0;-8.5,2.5981,0;-6.5,2.5981,0;1,-5.1962,0;-7.5,2.5981,0;.5,-4.3301,0;0,-3.4641,0;-1.5,2.5981,0;3,-6.9282,0;1.5,-7.7942,0;-.866,-3.9641,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;.5,-1.7321,0;-1,-2.5981,0;-3.25,3.0311,0;-4.5,3.0981,0;-4.5,2.0981,0;-9.5,3.0981,0;-9.5,2.0981,0;-10,2.5981,0;-3.25,1.299,0;-5.5,3.0981,0;-5.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;-8.5,2.0981,0;-8.5,3.0981,0;-6.5,3.0981,0;-6.5,2.0981,0;1.433,-4.9462,0;.567,-5.4462,0;-7.5,2.0981,0;-7.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;.433,-3.2141,0;-1.299,-3.7141,0;
Duplicates	ChEBI27814_t1;ChEBI133309_t1;ChEBI133974_t1;ChEBI136597_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27814_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27814_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27814_t1.sdf