CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193513_s0 (106845)

Formula C₁₉H₂₄O₉

MW 396.39

InChIKey UIUVTIDXCSPNAF-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP -0.0351

PSA 142.75

MR 96.6462

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.76007

PM7_Total_Energy_ev -5314.32912

PM7_Electronic_Energy_ev -42463.06589

PM7_Dipole_Debye 6.76373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 390.89

PM7_COSMO_Volue_cubic_ang 458.41

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -4.7275

PM7_Electronigativity_ev 4.7275

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 2.678803338127772

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-[(~{E})-4-(4-methoxyphenyl)-1,1-dimethyl-2-oxo-but-3-enoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1C=CC(=O)C(C)(C)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O)(C)C

InChI 1/C19H24O9/c1-19(2,12(20)9-6-10-4-7-11(26-3)8-5-10)28-18-15(23)13(21)14(22)16(27-18)17(24)25/h4-9,13-16,18,21-23H,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C19H24O9/c1-19(2,12(20)9-6-10-4-7-11(26-3)8-5-10)28-18-15(23)13(21)14(22)16(27-18)17(24)25/h4-9,13-16,18,21-23H,1-3H3,(H,24,25)/b9-6+/t13-,14-,15-,16+,18+/m1/s1

AuxInfo 1/1/N:16,17,18,1,2,7,3,4,8,5,6,9,13,12,14,11,10,15,19,20,25,24,26,21,23,27,22,28/E:(1,2)(4,5)(7,8)(24,25)/F:16,17,18,1,2,7,3,4,8,5,6,9,13,12,14,11,10,15,19,20,25,24,26,23,21,27,22,28/E:(1,2)(4,5)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s11;s12;s13;s14;;;;s9s16s17;d9;d10;s11s15;s10;s12;s13;s14;s6s18;s15s19;s1;s2;s3;s4;s7;s8;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;s25;s26;/rC:4.5643,6.535,0;4.8589,4.8252,0;5.5549,6.7056,0;5.8495,4.9958,0;4.2213,5.5956,0;6.2025,5.9369,0;3.2358,5.4258,0;2.8901,4.4875,0;1.9046,4.3177,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.4973,3.0337,0;.6206,3.7251,0;7.5337,7.045,0;1.5589,3.3794,0;1.2649,5.0863,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;7.188,6.1067,0;1.2132,2.441,0;4.2439,6.9188,0;4.6853,4.3562,0;5.7264,7.1753,0;6.1682,4.6106,0;2.916,5.8101,0;3.21,4.1032,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;.4477,3.2559,0;.7934,4.1943,0;.1514,3.898,0;7.0646,7.2179,0;8.0029,6.8722,0;7.7066,7.5142,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI193513_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193513_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193513_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193513_s0.sdf

Formula	C₁₉H₂₄O₉
MW	396.39
InChIKey	UIUVTIDXCSPNAF-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	-0.0351
PSA	142.75
MR	96.6462
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.76007
PM7_Total_Energy_ev	-5314.32912
PM7_Electronic_Energy_ev	-42463.06589
PM7_Dipole_Debye	6.76373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	390.89
PM7_COSMO_Volue_cubic_ang	458.41
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-4.7275
PM7_Electronigativity_ev	4.7275
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	2.678803338127772
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-[(~{E})-4-(4-methoxyphenyl)-1,1-dimethyl-2-oxo-but-3-enoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1C=CC(=O)C(C)(C)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)C(O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O)(C)C
InChI	1/C19H24O9/c1-19(2,12(20)9-6-10-4-7-11(26-3)8-5-10)28-18-15(23)13(21)14(22)16(27-18)17(24)25/h4-9,13-16,18,21-23H,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C19H24O9/c1-19(2,12(20)9-6-10-4-7-11(26-3)8-5-10)28-18-15(23)13(21)14(22)16(27-18)17(24)25/h4-9,13-16,18,21-23H,1-3H3,(H,24,25)/b9-6+/t13-,14-,15-,16+,18+/m1/s1
AuxInfo	1/1/N:16,17,18,1,2,7,3,4,8,5,6,9,13,12,14,11,10,15,19,20,25,24,26,21,23,27,22,28/E:(1,2)(4,5)(7,8)(24,25)/F:16,17,18,1,2,7,3,4,8,5,6,9,13,12,14,11,10,15,19,20,25,24,26,23,21,27,22,28/E:(1,2)(4,5)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s11;s12;s13;s14;;;;s9s16s17;d9;d10;s11s15;s10;s12;s13;s14;s6s18;s15s19;s1;s2;s3;s4;s7;s8;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;s25;s26;/rC:4.5643,6.535,0;4.8589,4.8252,0;5.5549,6.7056,0;5.8495,4.9958,0;4.2213,5.5956,0;6.2025,5.9369,0;3.2358,5.4258,0;2.8901,4.4875,0;1.9046,4.3177,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.4973,3.0337,0;.6206,3.7251,0;7.5337,7.045,0;1.5589,3.3794,0;1.2649,5.0863,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;7.188,6.1067,0;1.2132,2.441,0;4.2439,6.9188,0;4.6853,4.3562,0;5.7264,7.1753,0;6.1682,4.6106,0;2.916,5.8101,0;3.21,4.1032,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.6701,3.5028,0;2.3244,2.5645,0;2.9664,2.8608,0;.4477,3.2559,0;.7934,4.1943,0;.1514,3.898,0;7.0646,7.2179,0;8.0029,6.8722,0;7.7066,7.5142,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI193513_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193513_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193513_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193513_s0.sdf