CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185480_s0 (100108)

Formula C₁₆H₂₄O₁₀S

MW 408.42

InChIKey NFHUINPPHVBFGH-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 4

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 -0.96

logP 0.3522

PSA 160.36

MR 91.5182

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.12493

PM7_Total_Energy_ev -5418.18869

PM7_Electronic_Energy_ev -40988.32443

PM7_Dipole_Debye 0.68195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 405.78

PM7_COSMO_Volue_cubic_ang 449.92

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.6005411778788603

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

SMILES c1cc(ccc1CCCOC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](OCCCc2ccc(cc2)OC)[C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O

InChI 1/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22)/t12-,13+,14-,15-,16-/m1/s1

AuxInfo 1/1/N:12,15,13,1,2,3,4,16,14,5,6,10,8,7,9,11,22,21,20,17,18,23,24,26,19,25,27/E:(4,5)(6,7)(20,21,22)/F:12,15,13,1,2,3,4,16,14,5,6,10,8,7,9,11,22,21,20,23,17,18,24,26,19,25,27/E:(4,5)(6,7)(21,22)/CRV:27.6/rA:51cCCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;;s5;s10;s13;s15;;;s10s11;s7;s8;s14;;s6s12;s9;s11s16;d17d18s23s25;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s22;s23;/rC:1.9541,6.9611,0;3.5821,6.3613,0;2.3016,7.9044,0;3.9296,7.3045,0;2.5961,6.1944,0;3.2911,8.0808,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.997,9.7877,0;2.2504,5.2561,0;-1.4725,3.1448,0;1.9046,4.3177,0;1.5589,3.3794,0;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;3.6368,9.0192,0;2.5912,.7997,0;1.2132,2.441,0;3.5762,.9724,0;1.4614,6.8755,0;3.9014,5.9766,0;1.9805,8.2877,0;4.4226,7.388,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.6128,9.4679,0;3.3813,10.1076,0;2.6772,10.172,0;2.7195,5.0832,0;1.7812,5.4289,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-2.311,4.168,0;4.7326,1.6148,0;

Duplicates ChEBI185480_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185480_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185480_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185480_s0.sdf

Formula	C₁₆H₂₄O₁₀S
MW	408.42
InChIKey	NFHUINPPHVBFGH-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	4
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	-0.96
logP	0.3522
PSA	160.36
MR	91.5182
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.12493
PM7_Total_Energy_ev	-5418.18869
PM7_Electronic_Energy_ev	-40988.32443
PM7_Dipole_Debye	0.68195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	405.78
PM7_COSMO_Volue_cubic_ang	449.92
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.6005411778788603
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propoxy]tetrahydropyran-3-yl] hydrogen sulfate
SMILES	c1cc(ccc1CCCOC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](OCCCc2ccc(cc2)OC)[C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O
InChI	1/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C16H24O10S/c1-23-11-6-4-10(5-7-11)3-2-8-24-16-15(26-27(20,21)22)14(19)13(18)12(9-17)25-16/h4-7,12-19H,2-3,8-9H2,1H3,(H,20,21,22)/t12-,13+,14-,15-,16-/m1/s1
AuxInfo	1/1/N:12,15,13,1,2,3,4,16,14,5,6,10,8,7,9,11,22,21,20,17,18,23,24,26,19,25,27/E:(4,5)(6,7)(20,21,22)/F:12,15,13,1,2,3,4,16,14,5,6,10,8,7,9,11,22,21,20,23,17,18,24,26,19,25,27/E:(4,5)(6,7)(21,22)/CRV:27.6/rA:51cCCCCCCCCCCCCCCCCOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;;s5;s10;s13;s15;;;s10s11;s7;s8;s14;;s6s12;s9;s11s16;d17d18s23s25;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s20;s21;s22;s23;/rC:1.9541,6.9611,0;3.5821,6.3613,0;2.3016,7.9044,0;3.9296,7.3045,0;2.5961,6.1944,0;3.2911,8.0808,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.997,9.7877,0;2.2504,5.2561,0;-1.4725,3.1448,0;1.9046,4.3177,0;1.5589,3.3794,0;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;3.6368,9.0192,0;2.5912,.7997,0;1.2132,2.441,0;3.5762,.9724,0;1.4614,6.8755,0;3.9014,5.9766,0;1.9805,8.2877,0;4.4226,7.388,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.6128,9.4679,0;3.3813,10.1076,0;2.6772,10.172,0;2.7195,5.0832,0;1.7812,5.4289,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-2.311,4.168,0;4.7326,1.6148,0;
Duplicates	ChEBI185480_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185480_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185480_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185480_s0.sdf