CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194370_s0_t0 (107617)

Formula C₂₀H₂₉O₄

MW 333.45

InChIKey SRTZIKLTFOLNLO-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 12

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 0

XLogP3 0

XLogP 3.15

logP 4.3665

PSA 74.6

MR 99.4916

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.5966

PM7_Total_Energy_ev -4030.6506

PM7_Electronic_Energy_ev -32863.35729

PM7_Dipole_Debye 3.86582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.06

PM7_LUMO_Energy_ev 3.3

PM7_COSMO_Area_square_ang 368.04

PM7_COSMO_Volue_cubic_ang 464.01

PM7_Electron_Affinity_ev -3.3

PM7_Ionization_Energy_ev 5.06

PM7_Energy_Gap_ev 8.36

PM7_Global_Hardness_ev 4.18

PM7_Global_Softness_ev 0.23923444976076555

PM7_Chemical_Potential_ev -0.88

PM7_Electronigativity_ev 0.88

PM7_Back_Donation_Energy_ev -1.045

PM7_Electrophilicity_ev 0.09263157894736843

OPENEYE_Name (5~{Z},8~{Z},11~{Z},15~{R},17~{Z})-15-hydroxy-14-oxo-icosa-5,8,11,17-tetraenoate

SMILES C(=CCC=CCCCC(=O)[O-])CC=CCC(=O)C(CC=CCC)O

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

InChI 1/C20H30O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18,21H,2,5,8,11,14-17H2,1H3,(H,23,24)/p-1/fC20H29O4/q-1

InChI_3D 1S/C20H30O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18,21H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10-/t18-/m1/s1

AuxInfo 1/1/N:11,15,7,2,13,1,4,12,6,3,16,8,5,19,17,14,18,20,9,10,24,22,21,23/E:(23,24)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s1s3;s2s4;s5s9;s7s11;s6;s8;s10;s16s18;s9s17;s10;d9;d10;s20;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-5,5.1962,0;-4.5,4.3301,0;-1.5,4.3301,0;2,-6.9282,0;-7,5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-6,5.1962,0;.5,-4.3301,0;-3.5,4.3301,0;1.5,-6.0622,0;1,-5.1962,0;-2.5,4.3301,0;3,-6.9282,0;-1,5.1962,0;1.5,-7.7942,0;-2.5,5.3301,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-4.75,5.6292,0;-4.75,3.8971,0;-7,4.6962,0;-7,5.6962,0;-7.5,5.1962,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-6,4.6962,0;-6,5.6962,0;.933,-4.0801,0;.067,-4.5801,0;-3.5,4.8301,0;-3.5,3.8301,0;1.067,-6.3122,0;1.933,-5.8122,0;1.433,-4.9462,0;.567,-5.4462,0;-2.5,3.8301,0;-2.067,5.5801,0;

Duplicates ChEBI194370_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194370_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194370_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194370_s0_t0.sdf

Formula	C₂₀H₂₉O₄
MW	333.45
InChIKey	SRTZIKLTFOLNLO-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	12
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	0
XLogP3	0
XLogP	3.15
logP	4.3665
PSA	74.6
MR	99.4916
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.5966
PM7_Total_Energy_ev	-4030.6506
PM7_Electronic_Energy_ev	-32863.35729
PM7_Dipole_Debye	3.86582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.06
PM7_LUMO_Energy_ev	3.3
PM7_COSMO_Area_square_ang	368.04
PM7_COSMO_Volue_cubic_ang	464.01
PM7_Electron_Affinity_ev	-3.3
PM7_Ionization_Energy_ev	5.06
PM7_Energy_Gap_ev	8.36
PM7_Global_Hardness_ev	4.18
PM7_Global_Softness_ev	0.23923444976076555
PM7_Chemical_Potential_ev	-0.88
PM7_Electronigativity_ev	0.88
PM7_Back_Donation_Energy_ev	-1.045
PM7_Electrophilicity_ev	0.09263157894736843
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},15~{R},17~{Z})-15-hydroxy-14-oxo-icosa-5,8,11,17-tetraenoate
SMILES	C(=CCC=CCCCC(=O)[O-])CC=CCC(=O)C(CC=CCC)O
Canonical_SMILES	CC/C=CC[C@H](C(=O)C/C=CC/C=CC/C=CCCCC(=O)O)O
InChI	1/C20H30O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18,21H,2,5,8,11,14-17H2,1H3,(H,23,24)/p-1/fC20H29O4/q-1
InChI_3D	1S/C20H30O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18,21H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10-/t18-/m1/s1
AuxInfo	1/1/N:11,15,7,2,13,1,4,12,6,3,16,8,5,19,17,14,18,20,9,10,24,22,21,23/E:(23,24)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s1s3;s2s4;s5s9;s7s11;s6;s8;s10;s16s18;s9s17;s10;d9;d10;s20;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-5,5.1962,0;-4.5,4.3301,0;-1.5,4.3301,0;2,-6.9282,0;-7,5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-6,5.1962,0;.5,-4.3301,0;-3.5,4.3301,0;1.5,-6.0622,0;1,-5.1962,0;-2.5,4.3301,0;3,-6.9282,0;-1,5.1962,0;1.5,-7.7942,0;-2.5,5.3301,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-4.75,5.6292,0;-4.75,3.8971,0;-7,4.6962,0;-7,5.6962,0;-7.5,5.1962,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-6,4.6962,0;-6,5.6962,0;.933,-4.0801,0;.067,-4.5801,0;-3.5,4.8301,0;-3.5,3.8301,0;1.067,-6.3122,0;1.933,-5.8122,0;1.433,-4.9462,0;.567,-5.4462,0;-2.5,3.8301,0;-2.067,5.5801,0;
Duplicates	ChEBI194370_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194370_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194370_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194370_s0_t0.sdf