CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193375_s0 (106722)

Formula C₁₁H₁₆O₆S

MW 276.3

InChIKey YFEJBBGQDRDFLT-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 2.6221

PSA 101.44

MR 65.9648

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.03664

PM7_Total_Energy_ev -3515.57203

PM7_Electronic_Energy_ev -21635.53596

PM7_Dipole_Debye 3.24854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.191

PM7_COSMO_Area_square_ang 289.64

PM7_COSMO_Volue_cubic_ang 310.24

PM7_Electron_Affinity_ev 0.191

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 2.299584204585957

OPENEYE_Name [(1~{R})-3-(4-hydroxy-3-methoxy-phenyl)-1-methyl-propyl] hydrogen sulfate

SMILES c1cc(c(cc1CCC(C)OS(=O)(=O)O)OC)O

Canonical_SMILES COc1cc(CC[C@H](OS(=O)(=O)O)C)ccc1O

InChI 1/C11H16O6S/c1-8(17-18(13,14)15)3-4-9-5-6-10(12)11(7-9)16-2/h5-8,12H,3-4H2,1-2H3,(H,13,14,15)/f/h13H

InChI_3D 1S/C11H16O6S/c1-8(17-18(13,14)15)3-4-9-5-6-10(12)11(7-9)16-2/h5-8,12H,3-4H2,1-2H3,(H,13,14,15)/t8-/m1/s1

AuxInfo 1/1/N:7,8,10,9,1,2,3,11,4,5,6,14,12,13,15,16,17,18/E:(13,14,15)/F:7,8,10,9,1,2,3,11,4,5,6,14,15,12,13,16,17,18/E:(14,15)/CRV:18.6/rA:34cCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s9;s7s10;;;s5;;s6s8;s11;d12d13s15s17;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.9777,-1.8835,0;.866,3.5104,0;2.3818,-.3797,0;3.2471,-.881,0;4.1124,-1.3822,0;3.9752,-3.6141,0;2.2446,-2.6116,0;-1.735,2.0001,0;2.6086,-3.9781,0;0,3.0104,0;3.6111,-2.2475,0;3.1099,-3.1128,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.6324,.053,0;2.1311,-.8123,0;3.4977,-.4483,0;2.9964,-1.3136,0;4.363,-.9496,0;-2.1673,1.7489,0;2.858,-4.4115,0;

Duplicates ChEBI193375_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193375_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193375_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193375_s0.sdf

Formula	C₁₁H₁₆O₆S
MW	276.3
InChIKey	YFEJBBGQDRDFLT-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	2.6221
PSA	101.44
MR	65.9648
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.03664
PM7_Total_Energy_ev	-3515.57203
PM7_Electronic_Energy_ev	-21635.53596
PM7_Dipole_Debye	3.24854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.191
PM7_COSMO_Area_square_ang	289.64
PM7_COSMO_Volue_cubic_ang	310.24
PM7_Electron_Affinity_ev	0.191
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	2.299584204585957
OPENEYE_Name	[(1~{R})-3-(4-hydroxy-3-methoxy-phenyl)-1-methyl-propyl] hydrogen sulfate
SMILES	c1cc(c(cc1CCC(C)OS(=O)(=O)O)OC)O
Canonical_SMILES	COc1cc(CC[C@H](OS(=O)(=O)O)C)ccc1O
InChI	1/C11H16O6S/c1-8(17-18(13,14)15)3-4-9-5-6-10(12)11(7-9)16-2/h5-8,12H,3-4H2,1-2H3,(H,13,14,15)/f/h13H
InChI_3D	1S/C11H16O6S/c1-8(17-18(13,14)15)3-4-9-5-6-10(12)11(7-9)16-2/h5-8,12H,3-4H2,1-2H3,(H,13,14,15)/t8-/m1/s1
AuxInfo	1/1/N:7,8,10,9,1,2,3,11,4,5,6,14,12,13,15,16,17,18/E:(13,14,15)/F:7,8,10,9,1,2,3,11,4,5,6,14,15,12,13,16,17,18/E:(14,15)/CRV:18.6/rA:34cCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s9;s7s10;;;s5;;s6s8;s11;d12d13s15s17;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.9777,-1.8835,0;.866,3.5104,0;2.3818,-.3797,0;3.2471,-.881,0;4.1124,-1.3822,0;3.9752,-3.6141,0;2.2446,-2.6116,0;-1.735,2.0001,0;2.6086,-3.9781,0;0,3.0104,0;3.6111,-2.2475,0;3.1099,-3.1128,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.2283,-1.4508,0;4.727,-2.3161,0;5.4103,-2.1341,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.6324,.053,0;2.1311,-.8123,0;3.4977,-.4483,0;2.9964,-1.3136,0;4.363,-.9496,0;-2.1673,1.7489,0;2.858,-4.4115,0;
Duplicates	ChEBI193375_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193375_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193375_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193375_s0.sdf