CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193283_s0 (106647)

Formula C₁₉H₂₆O₉

MW 398.41

InChIKey PXPPRRCLTPDJHZ-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

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 0.45

logP -0.2598

PSA 142.75

MR 96.2902

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.62446

PM7_Total_Energy_ev -5341.91416

PM7_Electronic_Energy_ev -44766.07521

PM7_Dipole_Debye 4.71789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -0.047

PM7_COSMO_Area_square_ang 383.97

PM7_COSMO_Volue_cubic_ang 472.35

PM7_Electron_Affinity_ev 0.047

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.2987452809238285

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

SMILES c1cc(ccc1CC(C(=O)C(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC

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

InChI 1/C19H26O9/c1-9(2)13(20)12(8-10-4-6-11(26-3)7-5-10)27-19-16(23)14(21)15(22)17(28-19)18(24)25/h4-7,9,12,14-17,19,21-23H,8H2,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C19H26O9/c1-9(2)13(20)12(8-10-4-6-11(26-3)7-5-10)27-19-16(23)14(21)15(22)17(28-19)18(24)25/h4-7,9,12,14-17,19,21-23H,8H2,1-3H3,(H,24,25)/t12-,14+,15-,16-,17-,19-/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,3,4,17,18,5,6,19,8,11,10,12,9,7,13,21,25,24,26,20,23,27,28,22/E:(1,2)(4,5)(6,7)(24,25)/F:14,15,16,1,2,3,4,17,18,5,6,19,8,11,10,12,9,7,13,21,25,24,26,23,20,27,28,22/E:(1,2)(4,5)(6,7)/rA:54cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;s11;s12;;;;s5;s8s14s15;s8s17;d7;d8;s9s13;s7;s10;s11;s12;s6s16;s13s19;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s23;s24;s25;s26;/rC:4.9061,3.0707,0;4.3063,1.4427,0;5.8493,2.7232,0;5.2495,1.0952,0;4.1394,2.4287,0;6.0258,1.7336,0;-2.5903,1.1954,0;.6206,3.7251,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5347,4.5408,0;.281,5.6961,0;7.7327,2.0277,0;2.4973,3.0337,0;.4508,4.7106,0;1.5589,3.3794,0;-3.2346,1.9602,0;-.148,3.0853,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;6.9641,1.3879,0;1.2132,2.441,0;4.8205,3.5633,0;3.9215,1.1233,0;6.2327,3.0442,0;5.3329,.6022,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.4498,4.0481,0;-.6196,5.0335,0;-1.0274,4.4559,0;-.2117,5.6112,0;.7738,5.7809,0;.1962,6.1888,0;7.4128,2.412,0;8.0526,1.6434,0;8.117,2.3476,0;2.6701,3.5028,0;2.3244,2.5645,0;.9436,4.7955,0;1.7318,3.8485,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI193283_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193283_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193283_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193283_s0.sdf

Formula	C₁₉H₂₆O₉
MW	398.41
InChIKey	PXPPRRCLTPDJHZ-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
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	0.45
logP	-0.2598
PSA	142.75
MR	96.2902
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.62446
PM7_Total_Energy_ev	-5341.91416
PM7_Electronic_Energy_ev	-44766.07521
PM7_Dipole_Debye	4.71789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-0.047
PM7_COSMO_Area_square_ang	383.97
PM7_COSMO_Volue_cubic_ang	472.35
PM7_Electron_Affinity_ev	0.047
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.2987452809238285
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(1~{S})-1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-butoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1CC(C(=O)C(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)C[C@@H](C(=O)C(C)C)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H26O9/c1-9(2)13(20)12(8-10-4-6-11(26-3)7-5-10)27-19-16(23)14(21)15(22)17(28-19)18(24)25/h4-7,9,12,14-17,19,21-23H,8H2,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C19H26O9/c1-9(2)13(20)12(8-10-4-6-11(26-3)7-5-10)27-19-16(23)14(21)15(22)17(28-19)18(24)25/h4-7,9,12,14-17,19,21-23H,8H2,1-3H3,(H,24,25)/t12-,14+,15-,16-,17-,19-/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,3,4,17,18,5,6,19,8,11,10,12,9,7,13,21,25,24,26,20,23,27,28,22/E:(1,2)(4,5)(6,7)(24,25)/F:14,15,16,1,2,3,4,17,18,5,6,19,8,11,10,12,9,7,13,21,25,24,26,23,20,27,28,22/E:(1,2)(4,5)(6,7)/rA:54cCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;s11;s12;;;;s5;s8s14s15;s8s17;d7;d8;s9s13;s7;s10;s11;s12;s6s16;s13s19;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s23;s24;s25;s26;/rC:4.9061,3.0707,0;4.3063,1.4427,0;5.8493,2.7232,0;5.2495,1.0952,0;4.1394,2.4287,0;6.0258,1.7336,0;-2.5903,1.1954,0;.6206,3.7251,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5347,4.5408,0;.281,5.6961,0;7.7327,2.0277,0;2.4973,3.0337,0;.4508,4.7106,0;1.5589,3.3794,0;-3.2346,1.9602,0;-.148,3.0853,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;6.9641,1.3879,0;1.2132,2.441,0;4.8205,3.5633,0;3.9215,1.1233,0;6.2327,3.0442,0;5.3329,.6022,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.4498,4.0481,0;-.6196,5.0335,0;-1.0274,4.4559,0;-.2117,5.6112,0;.7738,5.7809,0;.1962,6.1888,0;7.4128,2.412,0;8.0526,1.6434,0;8.117,2.3476,0;2.6701,3.5028,0;2.3244,2.5645,0;.9436,4.7955,0;1.7318,3.8485,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI193283_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193283_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193283_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193283_s0.sdf