CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194559 (2537175)

Formula C₁₇H₂₆O₈

MW 358.39

InChIKey FMWWDTPUEJZZIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -0.2

logP 0.0167

PSA 139.84

MR 89.1452

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -343.78334

PM7_Total_Energy_ev -4801.64109

PM7_Electronic_Energy_ev -39620.05787

PM7_Dipole_Debye 3.98643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 342.24

PM7_COSMO_Volue_cubic_ang 431.18

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.3026197995132693

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-(2,4-dihydroxy-6-isopropyl-3,5-dimethyl-phenoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1(c(c(c(c(c1O)C)O)OC2C(C(C(C(O2)CO)O)O)O)C(C)C)C

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(O)c(C)c(c(c2C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C17H26O8/c1-6(2)10-7(3)11(19)8(4)12(20)16(10)25-17-15(23)14(22)13(21)9(5-18)24-17/h6,9,13-15,17-23H,5H2,1-4H3

InChI_3D 1S/C17H26O8/c1-6(2)10-7(3)11(19)8(4)12(20)16(10)25-17-15(23)14(22)13(21)9(5-18)24-17/h6,9,13-15,17-23H,5H2,1-4H3/t9-,13-,14+,15-,17+/m1/s1

AuxInfo 1/0/N:14,15,12,13,16,17,1,3,10,2,4,6,8,7,9,5,11,24,19,20,22,21,23,18,25/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;s1;s3;;;s10;s2s14s15;s10s11;s4;s6;s7;s8;s9;s16;s5s11;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s20;s21;s22;s23;s24;/rC:3.5289,3.7249,0;2.5434,3.5551,0;3.8285,2.0158,0;4.1732,2.96,0;2.1987,2.6108,0;2.8395,1.8364,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1291,5.3688,0;4.4728,1.251,0;1.1349,3.6817,0;1.2616,5.0903,0;-1.4725,3.1448,0;1.9025,4.3227,0;0,2.0104,0;5.1579,3.1342,0;2.4965,.897,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.5988,5.1973,0;3.6594,5.5402,0;4.3006,5.8384,0;4.0904,.9289,0;4.8552,1.5732,0;4.7949,.8686,0;.8144,4.0655,0;1.4554,3.2979,0;.7511,3.3613,0;1.6454,5.4107,0;.8778,4.7698,0;.9411,5.4741,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.2863,4.6431,0;5.4795,2.7513,0;2.8176,.5137,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;

Duplicates CHEMBL5194559

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194559.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194559.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194559.sdf

Formula	C₁₇H₂₆O₈
MW	358.39
InChIKey	FMWWDTPUEJZZIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-0.2
logP	0.0167
PSA	139.84
MR	89.1452
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-343.78334
PM7_Total_Energy_ev	-4801.64109
PM7_Electronic_Energy_ev	-39620.05787
PM7_Dipole_Debye	3.98643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	342.24
PM7_COSMO_Volue_cubic_ang	431.18
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.3026197995132693
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-(2,4-dihydroxy-6-isopropyl-3,5-dimethyl-phenoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1(c(c(c(c(c1O)C)O)OC2C(C(C(C(O2)CO)O)O)O)C(C)C)C
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(O)c(C)c(c(c2C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C17H26O8/c1-6(2)10-7(3)11(19)8(4)12(20)16(10)25-17-15(23)14(22)13(21)9(5-18)24-17/h6,9,13-15,17-23H,5H2,1-4H3
InChI_3D	1S/C17H26O8/c1-6(2)10-7(3)11(19)8(4)12(20)16(10)25-17-15(23)14(22)13(21)9(5-18)24-17/h6,9,13-15,17-23H,5H2,1-4H3/t9-,13-,14+,15-,17+/m1/s1
AuxInfo	1/0/N:14,15,12,13,16,17,1,3,10,2,4,6,8,7,9,5,11,24,19,20,22,21,23,18,25/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;s1;s3;;;s10;s2s14s15;s10s11;s4;s6;s7;s8;s9;s16;s5s11;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s20;s21;s22;s23;s24;/rC:3.5289,3.7249,0;2.5434,3.5551,0;3.8285,2.0158,0;4.1732,2.96,0;2.1987,2.6108,0;2.8395,1.8364,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1291,5.3688,0;4.4728,1.251,0;1.1349,3.6817,0;1.2616,5.0903,0;-1.4725,3.1448,0;1.9025,4.3227,0;0,2.0104,0;5.1579,3.1342,0;2.4965,.897,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.5988,5.1973,0;3.6594,5.5402,0;4.3006,5.8384,0;4.0904,.9289,0;4.8552,1.5732,0;4.7949,.8686,0;.8144,4.0655,0;1.4554,3.2979,0;.7511,3.3613,0;1.6454,5.4107,0;.8778,4.7698,0;.9411,5.4741,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.2863,4.6431,0;5.4795,2.7513,0;2.8176,.5137,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;
Duplicates	CHEMBL5194559
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194559.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194559.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194559.sdf