CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49465 (14244)

Formula C₁₆H₂₄O₈

MW 344.36

InChIKey BUTGPEQQPCQQSZ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.87

logP 0.0811

PSA 103.68

MR 80.5686

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.40109

PM7_Total_Energy_ev -4650.97479

PM7_Electronic_Energy_ev -35871.51082

PM7_Dipole_Debye 3.7496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.793

PM7_LUMO_Energy_ev 0.767

PM7_COSMO_Area_square_ang 343.53

PM7_COSMO_Volue_cubic_ang 401.7

PM7_Electron_Affinity_ev -0.767

PM7_Ionization_Energy_ev 9.793

PM7_Energy_Gap_ev 10.56

PM7_Global_Hardness_ev 5.28

PM7_Global_Softness_ev 0.1893939393939394

PM7_Chemical_Potential_ev -4.513

PM7_Electronigativity_ev 4.513

PM7_Back_Donation_Energy_ev -1.32

PM7_Electrophilicity_ev 1.9287091856060605

OPENEYE_Name 2-[(1~{S},3~{R},5~{S},6~{R},8~{S},9~{R},10~{R})-9-hydroxy-5-(methoxymethoxy)-2,7,11-trioxatricyclo[8.5.0.0^{3,8}]pentadec-13-en-6-yl]acetic acid

SMILES C1=CCOC2C(C1)OC3CC(C(OC3C2O)CC(=O)O)OCOC

Canonical_SMILES COCO[C@H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@H]([C@@H]2O[C@@H]1CC(=O)O)O

InChI 1/C16H24O8/c1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15/h2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H24O8/c1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15/h2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18)/t9-,10-,11+,12+,14+,15-,16+/m0/s1

AuxInfo 1/1/N:14,1,2,4,5,6,15,16,7,11,13,8,3,12,9,10,17,21,22,24,18,23,19,20/E:(17,18)/F:14,1,2,4,5,6,15,16,7,11,13,8,3,12,9,10,21,17,22,24,18,23,19,20/rA:48cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s4;s6;s7;s8;s6;s9s10;s11;;s3s13;;d3;s5s9;s7s8;s10s13;s3;s12;s11s16;s14s16;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s21;s22;/rC:;-.6235,-.7818,0;5.1202,-5.2563,0;1,0,0;-.401,-1.7568,0;4.2677,-.8725,0;1.6235,-.7818,0;3.3121,-1.1672,0;1.401,-1.7568,0;3.0896,-2.1422,0;5.0007,-1.5527,0;2.134,-2.4369,0;4.7782,-2.5276,0;7.1709,1.8074,0;4.9958,-4.264,0;6.0858,.1274,0;4.323,-5.8601,0;.5,-2.1906,0;2.5791,-.4871,0;3.8226,-2.8223,0;6.0416,-5.6447,0;2.5902,-3.3268,0;5.5433,-.7126,0;6.6284,.9674,0;-.2169,.4505,0;-1.111,-.6706,0;.8887,.4875,0;1.4505,.2169,0;-.5122,-2.2442,0;-.901,-1.7568,0;4.0396,-.4276,0;4.6663,-.5706,0;1.136,-.8931,0;2.8343,-1.3146,0;1.8788,-1.6094,0;3.5674,-1.9948,0;5.4615,-1.7469,0;1.7355,-2.7388,0;5.2776,-2.5525,0;6.7509,2.0787,0;7.4422,2.2275,0;7.5909,1.5362,0;4.4997,-4.3262,0;5.4919,-4.2018,0;5.6658,.3987,0;6.5058,-.1439,0;6.1038,-6.1408,0;2.319,-3.7468,0;

Duplicates ChEBI49465

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49465.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49465.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49465.sdf

Formula	C₁₆H₂₄O₈
MW	344.36
InChIKey	BUTGPEQQPCQQSZ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.87
logP	0.0811
PSA	103.68
MR	80.5686
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.40109
PM7_Total_Energy_ev	-4650.97479
PM7_Electronic_Energy_ev	-35871.51082
PM7_Dipole_Debye	3.7496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.793
PM7_LUMO_Energy_ev	0.767
PM7_COSMO_Area_square_ang	343.53
PM7_COSMO_Volue_cubic_ang	401.7
PM7_Electron_Affinity_ev	-0.767
PM7_Ionization_Energy_ev	9.793
PM7_Energy_Gap_ev	10.56
PM7_Global_Hardness_ev	5.28
PM7_Global_Softness_ev	0.1893939393939394
PM7_Chemical_Potential_ev	-4.513
PM7_Electronigativity_ev	4.513
PM7_Back_Donation_Energy_ev	-1.32
PM7_Electrophilicity_ev	1.9287091856060605
OPENEYE_Name	2-[(1~{S},3~{R},5~{S},6~{R},8~{S},9~{R},10~{R})-9-hydroxy-5-(methoxymethoxy)-2,7,11-trioxatricyclo[8.5.0.0^{3,8}]pentadec-13-en-6-yl]acetic acid
SMILES	C1=CCOC2C(C1)OC3CC(C(OC3C2O)CC(=O)O)OCOC
Canonical_SMILES	COCO[C@H]1C[C@H]2O[C@H]3CC=CCO[C@@H]3[C@H]([C@@H]2O[C@@H]1CC(=O)O)O
InChI	1/C16H24O8/c1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15/h2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H24O8/c1-20-8-22-10-6-12-16(24-11(10)7-13(17)18)14(19)15-9(23-12)4-2-3-5-21-15/h2-3,9-12,14-16,19H,4-8H2,1H3,(H,17,18)/t9-,10-,11+,12+,14+,15-,16+/m0/s1
AuxInfo	1/1/N:14,1,2,4,5,6,15,16,7,11,13,8,3,12,9,10,17,21,22,24,18,23,19,20/E:(17,18)/F:14,1,2,4,5,6,15,16,7,11,13,8,3,12,9,10,21,17,22,24,18,23,19,20/rA:48cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s4;s6;s7;s8;s6;s9s10;s11;;s3s13;;d3;s5s9;s7s8;s10s13;s3;s12;s11s16;s14s16;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s21;s22;/rC:;-.6235,-.7818,0;5.1202,-5.2563,0;1,0,0;-.401,-1.7568,0;4.2677,-.8725,0;1.6235,-.7818,0;3.3121,-1.1672,0;1.401,-1.7568,0;3.0896,-2.1422,0;5.0007,-1.5527,0;2.134,-2.4369,0;4.7782,-2.5276,0;7.1709,1.8074,0;4.9958,-4.264,0;6.0858,.1274,0;4.323,-5.8601,0;.5,-2.1906,0;2.5791,-.4871,0;3.8226,-2.8223,0;6.0416,-5.6447,0;2.5902,-3.3268,0;5.5433,-.7126,0;6.6284,.9674,0;-.2169,.4505,0;-1.111,-.6706,0;.8887,.4875,0;1.4505,.2169,0;-.5122,-2.2442,0;-.901,-1.7568,0;4.0396,-.4276,0;4.6663,-.5706,0;1.136,-.8931,0;2.8343,-1.3146,0;1.8788,-1.6094,0;3.5674,-1.9948,0;5.4615,-1.7469,0;1.7355,-2.7388,0;5.2776,-2.5525,0;6.7509,2.0787,0;7.4422,2.2275,0;7.5909,1.5362,0;4.4997,-4.3262,0;5.4919,-4.2018,0;5.6658,.3987,0;6.5058,-.1439,0;6.1038,-6.1408,0;2.319,-3.7468,0;
Duplicates	ChEBI49465
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49465.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49465.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49465.sdf