CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194040 (107370)

Formula C₁₁H₁₂O₆S

MW 272.27

InChIKey JAGJXKRXEZHPAY-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.5598

PSA 98.28

MR 65.0598

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.50664

PM7_Total_Energy_ev -3460.62938

PM7_Electronic_Energy_ev -20481.35737

PM7_Dipole_Debye 2.08935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 280.52

PM7_COSMO_Volue_cubic_ang 296.74

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -5.26

PM7_Electronigativity_ev 5.26

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 3.3431126147897534

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

SMILES c1cc(c(cc1C=CC(=O)C)OC)OS(=O)(=O)O

Canonical_SMILES COc1cc(/C=C/C(=O)C)ccc1OS(=O)(=O)O

InChI 1/C11H12O6S/c1-8(12)3-4-9-5-6-10(11(7-9)16-2)17-18(13,14)15/h3-7H,1-2H3,(H,13,14,15)/f/h13H

InChI_3D 1S/C11H12O6S/c1-8(12)3-4-9-5-6-10(11(7-9)16-2)17-18(13,14)15/h3-7H,1-2H3,(H,13,14,15)/b4-3+

AuxInfo 1/1/N:10,11,8,7,1,2,3,9,4,5,6,12,13,14,15,16,17,18/E:(13,14,15)/F:10,11,8,7,1,2,3,9,4,5,6,12,15,13,14,16,17,18/E:(14,15)/CRV:18.6/rA:30nCCCCCCCCCCCOOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;s9;;d9;;;;s6s11;s5;d13d14s15s17;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.5952,-2.505,0;.866,3.5104,0;3.4634,-1.0063,0;-2.7476,1.0061,0;-3.7527,2.7352,0;-4.1147,1.3681,0;0,3.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-4.1132,.8681,0;

Duplicates ChEBI194040

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194040.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194040.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194040.sdf

Formula	C₁₁H₁₂O₆S
MW	272.27
InChIKey	JAGJXKRXEZHPAY-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.5598
PSA	98.28
MR	65.0598
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.50664
PM7_Total_Energy_ev	-3460.62938
PM7_Electronic_Energy_ev	-20481.35737
PM7_Dipole_Debye	2.08935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	280.52
PM7_COSMO_Volue_cubic_ang	296.74
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-5.26
PM7_Electronigativity_ev	5.26
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	3.3431126147897534
OPENEYE_Name	[2-methoxy-4-[(~{E})-3-oxobut-1-enyl]phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1C=CC(=O)C)OC)OS(=O)(=O)O
Canonical_SMILES	COc1cc(/C=C/C(=O)C)ccc1OS(=O)(=O)O
InChI	1/C11H12O6S/c1-8(12)3-4-9-5-6-10(11(7-9)16-2)17-18(13,14)15/h3-7H,1-2H3,(H,13,14,15)/f/h13H
InChI_3D	1S/C11H12O6S/c1-8(12)3-4-9-5-6-10(11(7-9)16-2)17-18(13,14)15/h3-7H,1-2H3,(H,13,14,15)/b4-3+
AuxInfo	1/1/N:10,11,8,7,1,2,3,9,4,5,6,12,13,14,15,16,17,18/E:(13,14,15)/F:10,11,8,7,1,2,3,9,4,5,6,12,15,13,14,16,17,18/E:(14,15)/CRV:18.6/rA:30nCCCCCCCCCCCOOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;s9;;d9;;;;s6s11;s5;d13d14s15s17;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;2.5952,-2.505,0;.866,3.5104,0;3.4634,-1.0063,0;-2.7476,1.0061,0;-3.7527,2.7352,0;-4.1147,1.3681,0;0,3.0104,0;-2.3856,2.3732,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-4.1132,.8681,0;
Duplicates	ChEBI194040
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194040.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194040.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194040.sdf