CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194037_t0 (107368)

Formula C₁₁H₁₂O₇S

MW 288.27

InChIKey JAJHTYJDCXPTIU-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 1.5322

PSA 118.51

MR 66.2216

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.38367

PM7_Total_Energy_ev -3755.67038

PM7_Electronic_Energy_ev -22317.34552

PM7_Dipole_Debye 3.8894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -1.309

PM7_COSMO_Area_square_ang 290.69

PM7_COSMO_Volue_cubic_ang 305.4

PM7_Electron_Affinity_ev 1.309

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -5.403

PM7_Electronigativity_ev 5.403

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 3.5652673424523695

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

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

Canonical_SMILES OCC(=O)/C=C/c1ccc(c(c1)OC)OS(=O)(=O)O

InChI 1/C11H12O7S/c1-17-11-6-8(2-4-9(13)7-12)3-5-10(11)18-19(14,15)16/h2-6,12H,7H2,1H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C11H12O7S/c1-17-11-6-8(2-4-9(13)7-12)3-5-10(11)18-19(14,15)16/h2-6,12H,7H2,1H3,(H,14,15,16)/b4-2+

AuxInfo 1/1/N:10,7,1,8,2,3,11,4,9,5,6,15,12,13,14,16,17,18,19/E:(14,15,16)/F:10,7,1,8,2,3,11,4,9,5,6,15,12,16,13,14,17,18,19/E:(15,16)/CRV:19.6/rA:31nCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s9;d9;;;s11;;s6s10;s5;d13d14s16s18;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;4.3316,.4925,0;3.4634,-1.0063,0;-2.7476,1.0061,0;-3.7527,2.7352,0;5.1983,.9912,0;-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;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.0822,.9259,0;4.581,.0591,0;5.1991,1.4912,0;-4.1132,.8681,0;

Duplicates ChEBI194037_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194037_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194037_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194037_t0.sdf

Formula	C₁₁H₁₂O₇S
MW	288.27
InChIKey	JAJHTYJDCXPTIU-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	1.5322
PSA	118.51
MR	66.2216
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.38367
PM7_Total_Energy_ev	-3755.67038
PM7_Electronic_Energy_ev	-22317.34552
PM7_Dipole_Debye	3.8894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-1.309
PM7_COSMO_Area_square_ang	290.69
PM7_COSMO_Volue_cubic_ang	305.4
PM7_Electron_Affinity_ev	1.309
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-5.403
PM7_Electronigativity_ev	5.403
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	3.5652673424523695
OPENEYE_Name	[4-[(~{E})-4-hydroxy-3-oxo-but-1-enyl]-2-methoxy-phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1C=CC(=O)CO)OC)OS(=O)(=O)O
Canonical_SMILES	OCC(=O)/C=C/c1ccc(c(c1)OC)OS(=O)(=O)O
InChI	1/C11H12O7S/c1-17-11-6-8(2-4-9(13)7-12)3-5-10(11)18-19(14,15)16/h2-6,12H,7H2,1H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C11H12O7S/c1-17-11-6-8(2-4-9(13)7-12)3-5-10(11)18-19(14,15)16/h2-6,12H,7H2,1H3,(H,14,15,16)/b4-2+
AuxInfo	1/1/N:10,7,1,8,2,3,11,4,9,5,6,15,12,13,14,16,17,18,19/E:(14,15,16)/F:10,7,1,8,2,3,11,4,9,5,6,15,12,16,13,14,17,18,19/E:(15,16)/CRV:19.6/rA:31nCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s9;d9;;;s11;;s6s10;s5;d13d14s16s18;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;.866,3.5104,0;4.3316,.4925,0;3.4634,-1.0063,0;-2.7476,1.0061,0;-3.7527,2.7352,0;5.1983,.9912,0;-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;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.0822,.9259,0;4.581,.0591,0;5.1991,1.4912,0;-4.1132,.8681,0;
Duplicates	ChEBI194037_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194037_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194037_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194037_t0.sdf