CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190721_s0 (104625)

Formula C₁₆H₂₀O₉

MW 356.33

InChIKey SFQCFTYPNMNXPE-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.57

logP -0.9561

PSA 138.21

MR 80.6402

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.01664

PM7_Total_Energy_ev -4890.84516

PM7_Electronic_Energy_ev -34810.55481

PM7_Dipole_Debye 4.51411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev 0.041

PM7_COSMO_Area_square_ang 358.14

PM7_COSMO_Volue_cubic_ang 397.44

PM7_Electron_Affinity_ev -0.041

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.989

PM7_Global_Hardness_ev 4.4945

PM7_Global_Softness_ev 0.2224941595283124

PM7_Chemical_Potential_ev -4.4535

PM7_Electronigativity_ev 4.4535

PM7_Back_Donation_Energy_ev -1.123625

PM7_Electrophilicity_ev 2.2064370063410834

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[[(2~{R},3~{R})-3-(4-methoxyphenyl)oxiran-2-yl]methoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1C2C(O2)COC3C(C(C(C(O3)C(=O)O)O)O)O)OC

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

InChI 1/C16H20O9/c1-22-8-4-2-7(3-5-8)13-9(24-13)6-23-16-12(19)10(17)11(18)14(25-16)15(20)21/h2-5,9-14,16-19H,6H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H20O9/c1-22-8-4-2-7(3-5-8)13-9(24-13)6-23-16-12(19)10(17)11(18)14(25-16)15(20)21/h2-5,9-14,16-19H,6H2,1H3,(H,20,21)/t9-,10+,11-,12+,13-,14-,16+/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,16,5,6,13,11,10,12,8,9,7,14,22,21,23,17,20,24,25,18,19/E:(2,3)(4,5)(20,21)/F:15,1,2,3,4,16,5,6,13,11,10,12,8,9,7,14,22,21,23,20,17,24,25,18,19/E:(2,3)(4,5)/rA:45cCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;s11;s8;s12;;s13;d7;s8s13;s9s14;s7;s10;s11;s12;s6s15;s14s16;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s20;s21;s22;s23;/rC:3.9782,6.5519,0;4.2709,4.8418,0;4.969,6.7215,0;5.2617,5.0114,0;3.6342,5.6129,0;5.6158,5.9521,0;-1.2132,2.441,0;1.9093,5.3177,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;1.9046,4.3177,0;.8675,1.5027,0;6.9482,7.0588,0;1.5589,3.3794,0;-.5734,3.2096,0;1.0388,4.8218,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;6.6015,6.1208,0;1.2132,2.441,0;3.6582,6.9361,0;4.0969,4.3731,0;5.141,7.191,0;5.5801,4.6258,0;1.7408,5.7885,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;2.3967,4.2288,0;1.3597,1.4149,0;6.4792,7.2321,0;7.4172,6.8854,0;7.1216,7.5277,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI190721_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190721_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190721_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190721_s0.sdf

Formula	C₁₆H₂₀O₉
MW	356.33
InChIKey	SFQCFTYPNMNXPE-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.57
logP	-0.9561
PSA	138.21
MR	80.6402
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.01664
PM7_Total_Energy_ev	-4890.84516
PM7_Electronic_Energy_ev	-34810.55481
PM7_Dipole_Debye	4.51411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	0.041
PM7_COSMO_Area_square_ang	358.14
PM7_COSMO_Volue_cubic_ang	397.44
PM7_Electron_Affinity_ev	-0.041
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.989
PM7_Global_Hardness_ev	4.4945
PM7_Global_Softness_ev	0.2224941595283124
PM7_Chemical_Potential_ev	-4.4535
PM7_Electronigativity_ev	4.4535
PM7_Back_Donation_Energy_ev	-1.123625
PM7_Electrophilicity_ev	2.2064370063410834
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[[(2~{R},3~{R})-3-(4-methoxyphenyl)oxiran-2-yl]methoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1C2C(O2)COC3C(C(C(C(O3)C(=O)O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)[C@H]1O[C@@H]1CO[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C16H20O9/c1-22-8-4-2-7(3-5-8)13-9(24-13)6-23-16-12(19)10(17)11(18)14(25-16)15(20)21/h2-5,9-14,16-19H,6H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H20O9/c1-22-8-4-2-7(3-5-8)13-9(24-13)6-23-16-12(19)10(17)11(18)14(25-16)15(20)21/h2-5,9-14,16-19H,6H2,1H3,(H,20,21)/t9-,10+,11-,12+,13-,14-,16+/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,16,5,6,13,11,10,12,8,9,7,14,22,21,23,17,20,24,25,18,19/E:(2,3)(4,5)(20,21)/F:15,1,2,3,4,16,5,6,13,11,10,12,8,9,7,14,22,21,23,20,17,24,25,18,19/E:(2,3)(4,5)/rA:45cCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;s9;s10;s11;s8;s12;;s13;d7;s8s13;s9s14;s7;s10;s11;s12;s6s15;s14s16;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s20;s21;s22;s23;/rC:3.9782,6.5519,0;4.2709,4.8418,0;4.969,6.7215,0;5.2617,5.0114,0;3.6342,5.6129,0;5.6158,5.9521,0;-1.2132,2.441,0;1.9093,5.3177,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;1.9046,4.3177,0;.8675,1.5027,0;6.9482,7.0588,0;1.5589,3.3794,0;-.5734,3.2096,0;1.0388,4.8218,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;6.6015,6.1208,0;1.2132,2.441,0;3.6582,6.9361,0;4.0969,4.3731,0;5.141,7.191,0;5.5801,4.6258,0;1.7408,5.7885,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;2.3967,4.2288,0;1.3597,1.4149,0;6.4792,7.2321,0;7.4172,6.8854,0;7.1216,7.5277,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI190721_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190721_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190721_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190721_s0.sdf