CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192298_s0 (105933)

Formula C₁₄H₂₀O₁₀S

MW 380.37

InChIKey LILHPDXFNPJEJC-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.54

logP -0.0804

PSA 160.36

MR 81.9042

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.57212

PM7_Total_Energy_ev -5118.21993

PM7_Electronic_Energy_ev -38319.54936

PM7_Dipole_Debye 1.64639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 352.88

PM7_COSMO_Volue_cubic_ang 405.06

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.4405702606772954

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]tetrahydropyran-3-yl] hydrogen sulfate

SMILES c1cc(ccc1COC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](OCc2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)OS(=O)(=O)O

InChI 1/C14H20O10S/c1-21-9-4-2-8(3-5-9)7-22-14-13(24-25(18,19)20)12(17)11(16)10(6-15)23-14/h2-5,10-17H,6-7H2,1H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C14H20O10S/c1-21-9-4-2-8(3-5-9)7-22-14-13(24-25(18,19)20)12(17)11(16)10(6-15)23-14/h2-5,10-17H,6-7H2,1H3,(H,18,19,20)/t10-,11-,12+,13+,14-/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,14,13,5,6,10,8,7,9,11,20,19,18,15,16,21,22,24,17,23,25/E:(2,3)(4,5)(18,19,20)/F:12,1,2,3,4,14,13,5,6,10,8,7,9,11,20,19,18,21,15,16,22,24,17,23,25/E:(2,3)(4,5)(19,20)/CRV:25.6/rA:45cCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;;s5;s10;;;s10s11;s7;s8;s14;;s6s12;s9;s11s13;d15d16s21s23;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;/rC:1.2626,5.0845,0;2.8906,4.4846,0;1.6101,6.0277,0;3.2382,5.4279,0;1.9046,4.3177,0;2.5997,6.2042,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3056,7.9111,0;1.5589,3.3794,0;-1.4725,3.1448,0;3.4035,1.9574,0;3.7489,-.0126,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-1.8182,4.0831,0;4.5612,1.1451,0;2.9454,7.1425,0;2.5912,.7997,0;1.2132,2.441,0;3.5762,.9724,0;.77,4.9989,0;3.21,4.0999,0;1.2891,6.411,0;3.7311,5.5113,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.9213,7.5912,0;2.6899,8.231,0;1.9857,8.2954,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-2.311,4.168,0;4.7326,1.6148,0;

Duplicates ChEBI192298_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192298_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192298_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192298_s0.sdf

Formula	C₁₄H₂₀O₁₀S
MW	380.37
InChIKey	LILHPDXFNPJEJC-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.54
logP	-0.0804
PSA	160.36
MR	81.9042
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.57212
PM7_Total_Energy_ev	-5118.21993
PM7_Electronic_Energy_ev	-38319.54936
PM7_Dipole_Debye	1.64639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	352.88
PM7_COSMO_Volue_cubic_ang	405.06
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.4405702606772954
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]tetrahydropyran-3-yl] hydrogen sulfate
SMILES	c1cc(ccc1COC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](OCc2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)OS(=O)(=O)O
InChI	1/C14H20O10S/c1-21-9-4-2-8(3-5-9)7-22-14-13(24-25(18,19)20)12(17)11(16)10(6-15)23-14/h2-5,10-17H,6-7H2,1H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C14H20O10S/c1-21-9-4-2-8(3-5-9)7-22-14-13(24-25(18,19)20)12(17)11(16)10(6-15)23-14/h2-5,10-17H,6-7H2,1H3,(H,18,19,20)/t10-,11-,12+,13+,14-/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,14,13,5,6,10,8,7,9,11,20,19,18,15,16,21,22,24,17,23,25/E:(2,3)(4,5)(18,19,20)/F:12,1,2,3,4,14,13,5,6,10,8,7,9,11,20,19,18,21,15,16,22,24,17,23,25/E:(2,3)(4,5)(19,20)/CRV:25.6/rA:45cCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;;s5;s10;;;s10s11;s7;s8;s14;;s6s12;s9;s11s13;d15d16s21s23;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;/rC:1.2626,5.0845,0;2.8906,4.4846,0;1.6101,6.0277,0;3.2382,5.4279,0;1.9046,4.3177,0;2.5997,6.2042,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3056,7.9111,0;1.5589,3.3794,0;-1.4725,3.1448,0;3.4035,1.9574,0;3.7489,-.0126,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-1.8182,4.0831,0;4.5612,1.1451,0;2.9454,7.1425,0;2.5912,.7997,0;1.2132,2.441,0;3.5762,.9724,0;.77,4.9989,0;3.21,4.0999,0;1.2891,6.411,0;3.7311,5.5113,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.9213,7.5912,0;2.6899,8.231,0;1.9857,8.2954,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-2.311,4.168,0;4.7326,1.6148,0;
Duplicates	ChEBI192298_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192298_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192298_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192298_s0.sdf