CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181854_s0 (97242)

Formula C₁₆H₂₂O₅

MW 294.35

InChIKey HXLDSEPZKLJMIQ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 3

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 1.92

logP 3.2511

PSA 76.74

MR 81.9478

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.75162

PM7_Total_Energy_ev -3738.74781

PM7_Electronic_Energy_ev -25921.58816

PM7_Dipole_Debye 6.62296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 340.55

PM7_COSMO_Volue_cubic_ang 375.1

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -5.004

PM7_Electronigativity_ev 5.004

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 2.9327730147575544

OPENEYE_Name (~{E},5~{R})-7-(4-methoxy-5-methyl-6-oxo-pyran-2-yl)-5-methyl-oct-6-enoic acid

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

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

InChI 1/C16H22O5/c1-10(6-5-7-15(17)18)8-11(2)13-9-14(20-4)12(3)16(19)21-13/h8-10H,5-7H2,1-4H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H22O5/c1-10(6-5-7-15(17)18)8-11(2)13-9-14(20-4)12(3)16(19)21-13/h8-10H,5-7H2,1-4H3,(H,17,18)/b11-8+/t10-/m1/s1

AuxInfo 1/1/N:11,10,9,12,14,15,13,6,1,16,7,2,4,3,8,5,18,20,17,21,19/E:(17,18)/F:11,10,9,12,14,15,13,6,1,16,7,2,4,3,8,5,20,18,17,21,19/rA:43cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s4w6;;s2;s7;;;s8;s13;s14;s6s11s15;d5;d8;s4s5;s8;s3s12;s1;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;/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;-7.5877,4.3579,0;2.3818,-.3797,0;-2.3886,3.3732,0;-4.6151,1.5006,0;.866,-1.5,0;-6.7202,3.8604,0;-5.8527,3.363,0;-4.9852,2.8656,0;-4.1177,2.3681,0;1.735,2.0001,0;-8.4522,3.8553,0;0,2.0104,0;-7.5906,5.3579,0;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;-6.9689,3.4267,0;-6.4714,4.2942,0;-6.1014,2.9293,0;-5.6039,3.7967,0;-5.2339,2.4318,0;-4.7364,3.2993,0;-3.8689,2.8019,0;-8.0243,5.6066,0;

Duplicates ChEBI181854_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181854_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181854_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181854_s0.sdf

Formula	C₁₆H₂₂O₅
MW	294.35
InChIKey	HXLDSEPZKLJMIQ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	3
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	1.92
logP	3.2511
PSA	76.74
MR	81.9478
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.75162
PM7_Total_Energy_ev	-3738.74781
PM7_Electronic_Energy_ev	-25921.58816
PM7_Dipole_Debye	6.62296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	340.55
PM7_COSMO_Volue_cubic_ang	375.1
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-5.004
PM7_Electronigativity_ev	5.004
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	2.9327730147575544
OPENEYE_Name	(~{E},5~{R})-7-(4-methoxy-5-methyl-6-oxo-pyran-2-yl)-5-methyl-oct-6-enoic acid
SMILES	c1c(c(c(=O)oc1C(=CC(C)CCCC(=O)O)C)C)OC
Canonical_SMILES	COc1cc(oc(=O)c1C)/C(=C/[C@@H](CCCC(=O)O)C)/C
InChI	1/C16H22O5/c1-10(6-5-7-15(17)18)8-11(2)13-9-14(20-4)12(3)16(19)21-13/h8-10H,5-7H2,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H22O5/c1-10(6-5-7-15(17)18)8-11(2)13-9-14(20-4)12(3)16(19)21-13/h8-10H,5-7H2,1-4H3,(H,17,18)/b11-8+/t10-/m1/s1
AuxInfo	1/1/N:11,10,9,12,14,15,13,6,1,16,7,2,4,3,8,5,18,20,17,21,19/E:(17,18)/F:11,10,9,12,14,15,13,6,1,16,7,2,4,3,8,5,20,18,17,21,19/rA:43cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s4w6;;s2;s7;;;s8;s13;s14;s6s11s15;d5;d8;s4s5;s8;s3s12;s1;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;/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;-7.5877,4.3579,0;2.3818,-.3797,0;-2.3886,3.3732,0;-4.6151,1.5006,0;.866,-1.5,0;-6.7202,3.8604,0;-5.8527,3.363,0;-4.9852,2.8656,0;-4.1177,2.3681,0;1.735,2.0001,0;-8.4522,3.8553,0;0,2.0104,0;-7.5906,5.3579,0;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;-6.9689,3.4267,0;-6.4714,4.2942,0;-6.1014,2.9293,0;-5.6039,3.7967,0;-5.2339,2.4318,0;-4.7364,3.2993,0;-3.8689,2.8019,0;-8.0243,5.6066,0;
Duplicates	ChEBI181854_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181854_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181854_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181854_s0.sdf