CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188543_s0 (102849)

Formula C₁₄H₁₈O₅

MW 266.29

InChIKey MPAYQRIVOSEDQH-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 2.4709

PSA 76.74

MR 72.3338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.61323

PM7_Total_Energy_ev -3438.82086

PM7_Electronic_Energy_ev -22631.93789

PM7_Dipole_Debye 6.07826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 297.88

PM7_COSMO_Volue_cubic_ang 327.74

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.9908595282578236

OPENEYE_Name (~{E},3~{R})-5-(4-methoxy-5-methyl-6-oxo-pyran-2-yl)-3-methyl-hex-4-enoic acid

SMILES c1c(c(c(=O)oc1C(=CC(C)CC(=O)O)C)C)OC

Canonical_SMILES COc1cc(oc(=O)c1C)/C(=C/[C@@H](CC(=O)O)C)/C

InChI 1/C14H18O5/c1-8(6-13(15)16)5-9(2)11-7-12(18-4)10(3)14(17)19-11/h5,7-8H,6H2,1-4H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H18O5/c1-8(6-13(15)16)5-9(2)11-7-12(18-4)10(3)14(17)19-11/h5,7-8H,6H2,1-4H3,(H,15,16)/b9-5+/t8-/m0/s1

AuxInfo 1/1/N:11,10,9,12,6,13,1,14,7,2,4,3,8,5,16,18,15,19,17/E:(15,16)/F:11,10,9,12,6,13,1,14,7,2,4,3,8,5,18,16,15,19,17/rA:37cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s4w6;;s2;s7;;;s8;s6s11s13;d5;d8;s4s5;s8;s3s12;s1;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-3.2502,1.8707,0;-2.3856,2.3732,0;-5.8527,3.363,0;2.3818,-.3797,0;-2.3886,3.3732,0;-4.6151,1.5006,0;.866,-1.5,0;-4.9852,2.8656,0;-4.1177,2.3681,0;1.735,2.0001,0;-6.7172,2.8604,0;0,2.0104,0;-5.8556,4.363,0;0,-1,0;-1.3001,.2469,0;-3.2487,1.3707,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-5.0489,1.7493,0;-4.1814,1.2519,0;-4.8638,1.0669,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-5.2339,2.4318,0;-4.7364,3.2993,0;-3.8689,2.8019,0;-6.2894,4.6117,0;

Duplicates ChEBI188543_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188543_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188543_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188543_s0.sdf

Formula	C₁₄H₁₈O₅
MW	266.29
InChIKey	MPAYQRIVOSEDQH-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	2.4709
PSA	76.74
MR	72.3338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.61323
PM7_Total_Energy_ev	-3438.82086
PM7_Electronic_Energy_ev	-22631.93789
PM7_Dipole_Debye	6.07826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	297.88
PM7_COSMO_Volue_cubic_ang	327.74
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.9908595282578236
OPENEYE_Name	(~{E},3~{R})-5-(4-methoxy-5-methyl-6-oxo-pyran-2-yl)-3-methyl-hex-4-enoic acid
SMILES	c1c(c(c(=O)oc1C(=CC(C)CC(=O)O)C)C)OC
Canonical_SMILES	COc1cc(oc(=O)c1C)/C(=C/[C@@H](CC(=O)O)C)/C
InChI	1/C14H18O5/c1-8(6-13(15)16)5-9(2)11-7-12(18-4)10(3)14(17)19-11/h5,7-8H,6H2,1-4H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H18O5/c1-8(6-13(15)16)5-9(2)11-7-12(18-4)10(3)14(17)19-11/h5,7-8H,6H2,1-4H3,(H,15,16)/b9-5+/t8-/m0/s1
AuxInfo	1/1/N:11,10,9,12,6,13,1,14,7,2,4,3,8,5,16,18,15,19,17/E:(15,16)/F:11,10,9,12,6,13,1,14,7,2,4,3,8,5,18,16,15,19,17/rA:37cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s4w6;;s2;s7;;;s8;s6s11s13;d5;d8;s4s5;s8;s3s12;s1;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-3.2502,1.8707,0;-2.3856,2.3732,0;-5.8527,3.363,0;2.3818,-.3797,0;-2.3886,3.3732,0;-4.6151,1.5006,0;.866,-1.5,0;-4.9852,2.8656,0;-4.1177,2.3681,0;1.735,2.0001,0;-6.7172,2.8604,0;0,2.0104,0;-5.8556,4.363,0;0,-1,0;-1.3001,.2469,0;-3.2487,1.3707,0;2.6324,.053,0;2.1311,-.8123,0;2.8144,-.6303,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;-5.0489,1.7493,0;-4.1814,1.2519,0;-4.8638,1.0669,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-5.2339,2.4318,0;-4.7364,3.2993,0;-3.8689,2.8019,0;-6.2894,4.6117,0;
Duplicates	ChEBI188543_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188543_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188543_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188543_s0.sdf