CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184215 (98942)

Formula C₁₆H₁₆O₆S

MW 336.36

InChIKey UDSNIXLNIAEGME-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

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 1.61

logP 3.9191

PSA 101.44

MR 86.5628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.98233

PM7_Total_Energy_ev -4128.72046

PM7_Electronic_Energy_ev -28695.82126

PM7_Dipole_Debye 2.80063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 334.46

PM7_COSMO_Volue_cubic_ang 381.12

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 2.7027494714587736

OPENEYE_Name [3-[(~{E})-3-(4-hydroxy-2-methoxy-phenyl)prop-1-enyl]phenyl] hydrogen sulfate

SMILES c1cc(cc(c1)OS(=O)(=O)O)C=CCc2ccc(cc2OC)O

Canonical_SMILES COc1cc(O)ccc1C/C=C/c1cccc(c1)OS(=O)(=O)O

InChI 1/C16H16O6S/c1-21-16-11-14(17)9-8-13(16)6-2-4-12-5-3-7-15(10-12)22-23(18,19)20/h2-5,7-11,17H,6H2,1H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C16H16O6S/c1-21-16-11-14(17)9-8-13(16)6-2-4-12-5-3-7-15(10-12)22-23(18,19)20/h2-5,7-11,17H,6H2,1H3,(H,18,19,20)/b4-2+

AuxInfo 1/1/N:15,14,1,13,2,16,4,3,5,6,7,8,9,11,10,12,19,17,18,20,21,22,23/E:(18,19,20)/F:15,14,1,13,2,16,4,3,5,6,7,8,9,11,10,12,19,20,17,18,21,22,23/E:(19,20)/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s5d7;s7d9;s8;w13;;s9s14;;;s11;;s12s15;s10;d17d18s20s22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s19;s20;/rC:-.8675,.4975,0;;4.3317,-1.5024,0;-.8675,1.5027,0;5.1971,-2.0036,0;.8675,1.5027,0;4.3317,-3.5075,0;.8675,.4975,0;3.4619,-2.0063,0;0,2.0104,0;5.2015,-3.0036,0;3.4575,-3.0114,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5938,-4.5127,0;2.5966,-1.505,0;-1.366,3.3944,0;-.366,5.1264,0;6.069,-3.5011,0;-1.7321,4.7604,0;2.5923,-3.5127,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;4.3317,-1.0024,0;-1.3012,1.7514,0;5.6297,-1.7529,0;1.3012,1.7514,0;4.3339,-4.0075,0;2.1662,.2456,0;1.298,-1.2531,0;2.0938,-4.5134,0;3.0938,-4.5119,0;2.5945,-5.0127,0;2.8473,-1.0724,0;2.346,-1.9377,0;6.0704,-4.001,0;-2.1651,4.5104,0;

Duplicates ChEBI184215

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184215.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184215.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184215.sdf

Formula	C₁₆H₁₆O₆S
MW	336.36
InChIKey	UDSNIXLNIAEGME-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
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	1.61
logP	3.9191
PSA	101.44
MR	86.5628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.98233
PM7_Total_Energy_ev	-4128.72046
PM7_Electronic_Energy_ev	-28695.82126
PM7_Dipole_Debye	2.80063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	334.46
PM7_COSMO_Volue_cubic_ang	381.12
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	2.7027494714587736
OPENEYE_Name	[3-[(~{E})-3-(4-hydroxy-2-methoxy-phenyl)prop-1-enyl]phenyl] hydrogen sulfate
SMILES	c1cc(cc(c1)OS(=O)(=O)O)C=CCc2ccc(cc2OC)O
Canonical_SMILES	COc1cc(O)ccc1C/C=C/c1cccc(c1)OS(=O)(=O)O
InChI	1/C16H16O6S/c1-21-16-11-14(17)9-8-13(16)6-2-4-12-5-3-7-15(10-12)22-23(18,19)20/h2-5,7-11,17H,6H2,1H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C16H16O6S/c1-21-16-11-14(17)9-8-13(16)6-2-4-12-5-3-7-15(10-12)22-23(18,19)20/h2-5,7-11,17H,6H2,1H3,(H,18,19,20)/b4-2+
AuxInfo	1/1/N:15,14,1,13,2,16,4,3,5,6,7,8,9,11,10,12,19,17,18,20,21,22,23/E:(18,19,20)/F:15,14,1,13,2,16,4,3,5,6,7,8,9,11,10,12,19,20,17,18,21,22,23/E:(19,20)/CRV:23.6/rA:39nCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s5d7;s7d9;s8;w13;;s9s14;;;s11;;s12s15;s10;d17d18s20s22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s19;s20;/rC:-.8675,.4975,0;;4.3317,-1.5024,0;-.8675,1.5027,0;5.1971,-2.0036,0;.8675,1.5027,0;4.3317,-3.5075,0;.8675,.4975,0;3.4619,-2.0063,0;0,2.0104,0;5.2015,-3.0036,0;3.4575,-3.0114,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5938,-4.5127,0;2.5966,-1.505,0;-1.366,3.3944,0;-.366,5.1264,0;6.069,-3.5011,0;-1.7321,4.7604,0;2.5923,-3.5127,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;4.3317,-1.0024,0;-1.3012,1.7514,0;5.6297,-1.7529,0;1.3012,1.7514,0;4.3339,-4.0075,0;2.1662,.2456,0;1.298,-1.2531,0;2.0938,-4.5134,0;3.0938,-4.5119,0;2.5945,-5.0127,0;2.8473,-1.0724,0;2.346,-1.9377,0;6.0704,-4.001,0;-2.1651,4.5104,0;
Duplicates	ChEBI184215
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184215.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184215.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184215.sdf