CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194409_s0 (107652)

Formula C₂₀H₃₅O₄

MW 339.49

InChIKey MSRAYPQYDZBUKQ-UQAUOWQYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 18

Unbranched_Chain 10

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 4.8467

PSA 70.06

MR 99.6846

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.5239

PM7_Total_Energy_ev -4112.44473

PM7_Electronic_Energy_ev -35535.82057

PM7_Dipole_Debye 12.1124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.814

PM7_LUMO_Energy_ev 3.687

PM7_COSMO_Area_square_ang 370.19

PM7_COSMO_Volue_cubic_ang 484.73

PM7_Electron_Affinity_ev -3.687

PM7_Ionization_Energy_ev 4.814

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -0.5635

PM7_Electronigativity_ev 0.5635

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 0.03735234090107046

OPENEYE_Name (~{E},12~{R})-12-hydroxy-13-[(2~{S},3~{R})-3-pentyloxiran-2-yl]tridec-10-enoate

SMILES C(=CC(CC1C(O1)CCCCC)O)CCCCCCCCC(=O)[O-]

Canonical_SMILES CCCCC[C@H]1O[C@H]1C[C@H](/C=C/CCCCCCCCC(=O)O)O

InChI 1/C20H36O4/c1-2-3-10-14-18-19(24-18)16-17(21)13-11-8-6-4-5-7-9-12-15-20(22)23/h11,13,17-19,21H,2-10,12,14-16H2,1H3,(H,22,23)/p-1/fC20H35O4/q-1

InChI_3D 1S/C20H36O4/c1-2-3-10-14-18-19(24-18)16-17(21)13-11-8-6-4-5-7-9-12-15-20(22)23/h11,13,17-19,21H,2-10,12,14-16H2,1H3,(H,22,23)/b13-11+/t17-,18+,19-/m0/s1

AuxInfo 1/1/N:6,11,15,16,18,12,19,7,17,14,1,13,2,9,8,10,20,4,5,3,24,21,22,23/E:(22,23)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1;s3;s4;s5;s6;s7;s8;s9;s11s14;s12;s13;s16;s17s18;s2s10;s3;d3;s4s5;s20;s1;s2;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:3.9942,2.0087,0;3.8198,1.024,0;12.4536,5.0808,0;;1,0,0;-.9964,-5.663,0;4.9341,2.35,0;11.5137,4.7394,0;-.3033,-1.7235,0;1.9399,.3413,0;-.8231,-4.6781,0;5.8741,2.6914,0;10.5738,4.3981,0;-.4766,-2.7084,0;-.6498,-3.6933,0;6.814,3.0327,0;9.6338,4.0567,0;7.7539,3.3741,0;8.6939,3.7154,0;2.8799,.6827,0;13.2192,4.4374,0;12.628,6.0654,0;.5,.8682,0;3.2212,-.2573,0;3.6114,2.3304,0;4.2026,.7023,0;-.47,.1707,0;1.0866,-.4924,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-1.0831,-6.1554,0;5.1048,1.8801,0;4.7635,2.82,0;11.343,5.2094,0;11.6844,4.2695,0;.1892,-1.8102,0;-.7957,-1.6369,0;1.7693,.8113,0;2.1106,-.1286,0;-1.3156,-4.5915,0;-.3307,-4.7648,0;6.0447,2.2214,0;5.7034,3.1614,0;10.4031,4.8681,0;10.7444,3.9281,0;.0159,-2.795,0;-.969,-2.6217,0;-1.1423,-3.6066,0;-.1574,-3.7799,0;6.9847,2.5628,0;6.6433,3.5027,0;9.4631,4.5267,0;9.8045,3.5868,0;7.9246,2.9041,0;7.5833,3.844,0;8.5232,4.1854,0;8.8645,3.2454,0;2.7092,1.1527,0;3.7136,-.3444,0;

Duplicates ChEBI194409_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194409_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194409_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194409_s0.sdf

Formula	C₂₀H₃₅O₄
MW	339.49
InChIKey	MSRAYPQYDZBUKQ-UQAUOWQYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	18
Unbranched_Chain	10
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	4.8467
PSA	70.06
MR	99.6846
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.5239
PM7_Total_Energy_ev	-4112.44473
PM7_Electronic_Energy_ev	-35535.82057
PM7_Dipole_Debye	12.1124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.814
PM7_LUMO_Energy_ev	3.687
PM7_COSMO_Area_square_ang	370.19
PM7_COSMO_Volue_cubic_ang	484.73
PM7_Electron_Affinity_ev	-3.687
PM7_Ionization_Energy_ev	4.814
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-0.5635
PM7_Electronigativity_ev	0.5635
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	0.03735234090107046
OPENEYE_Name	(~{E},12~{R})-12-hydroxy-13-[(2~{S},3~{R})-3-pentyloxiran-2-yl]tridec-10-enoate
SMILES	C(=CC(CC1C(O1)CCCCC)O)CCCCCCCCC(=O)[O-]
Canonical_SMILES	CCCCC[C@H]1O[C@H]1C[C@H](/C=C/CCCCCCCCC(=O)O)O
InChI	1/C20H36O4/c1-2-3-10-14-18-19(24-18)16-17(21)13-11-8-6-4-5-7-9-12-15-20(22)23/h11,13,17-19,21H,2-10,12,14-16H2,1H3,(H,22,23)/p-1/fC20H35O4/q-1
InChI_3D	1S/C20H36O4/c1-2-3-10-14-18-19(24-18)16-17(21)13-11-8-6-4-5-7-9-12-15-20(22)23/h11,13,17-19,21H,2-10,12,14-16H2,1H3,(H,22,23)/b13-11+/t17-,18+,19-/m0/s1
AuxInfo	1/1/N:6,11,15,16,18,12,19,7,17,14,1,13,2,9,8,10,20,4,5,3,24,21,22,23/E:(22,23)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;;s1;s3;s4;s5;s6;s7;s8;s9;s11s14;s12;s13;s16;s17s18;s2s10;s3;d3;s4s5;s20;s1;s2;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;/rC:3.9942,2.0087,0;3.8198,1.024,0;12.4536,5.0808,0;;1,0,0;-.9964,-5.663,0;4.9341,2.35,0;11.5137,4.7394,0;-.3033,-1.7235,0;1.9399,.3413,0;-.8231,-4.6781,0;5.8741,2.6914,0;10.5738,4.3981,0;-.4766,-2.7084,0;-.6498,-3.6933,0;6.814,3.0327,0;9.6338,4.0567,0;7.7539,3.3741,0;8.6939,3.7154,0;2.8799,.6827,0;13.2192,4.4374,0;12.628,6.0654,0;.5,.8682,0;3.2212,-.2573,0;3.6114,2.3304,0;4.2026,.7023,0;-.47,.1707,0;1.0866,-.4924,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-1.0831,-6.1554,0;5.1048,1.8801,0;4.7635,2.82,0;11.343,5.2094,0;11.6844,4.2695,0;.1892,-1.8102,0;-.7957,-1.6369,0;1.7693,.8113,0;2.1106,-.1286,0;-1.3156,-4.5915,0;-.3307,-4.7648,0;6.0447,2.2214,0;5.7034,3.1614,0;10.4031,4.8681,0;10.7444,3.9281,0;.0159,-2.795,0;-.969,-2.6217,0;-1.1423,-3.6066,0;-.1574,-3.7799,0;6.9847,2.5628,0;6.6433,3.5027,0;9.4631,4.5267,0;9.8045,3.5868,0;7.9246,2.9041,0;7.5833,3.844,0;8.5232,4.1854,0;8.8645,3.2454,0;2.7092,1.1527,0;3.7136,-.3444,0;
Duplicates	ChEBI194409_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194409_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194409_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194409_s0.sdf