CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193848_t1 (107173)

Formula C₁₁H₁₁O₇S

MW 287.26

InChIKey VANGXFZESMSGCR-OHFYZTJNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP 1.6582

PSA 115.35

MR 64.9418

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.39233

PM7_Total_Energy_ev -3745.31613

PM7_Electronic_Energy_ev -23157.65165

PM7_Dipole_Debye 10.91686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.044

PM7_LUMO_Energy_ev 1.866

PM7_COSMO_Area_square_ang 267.89

PM7_COSMO_Volue_cubic_ang 308.42

PM7_Electron_Affinity_ev -1.866

PM7_Ionization_Energy_ev 6.044

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -2.089

PM7_Electronigativity_ev 2.089

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 0.5516967130214918

OPENEYE_Name [4-(2,3-dioxobutyl)-2-methoxy-phenyl] sulfate

SMILES c1cc(c(cc1CC(=O)C(=O)C)OC)OS(=O)(=O)[O-]

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

InChI 1/C11H12O7S/c1-7(12)9(13)5-8-3-4-10(11(6-8)17-2)18-19(14,15)16/h3-4,6H,5H2,1-2H3,(H,14,15,16)/p-1/fC11H11O7S/q-1

InChI_3D 1S/C11H12O7S/c1-7(12)9(13)5-8-3-4-10(11(6-8)17-2)18-19(14,15)16/h3-4,6H,5H2,1-2H3,(H,14,15,16)

AuxInfo 1/1/N:10,11,1,2,7,3,9,4,8,5,6,12,15,13,14,16,17,18,19/E:(14,15,16)/F:m/E:m/CRV:19.6/rA:30nCCCCCCCCCCCOOOOO-OOSHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;s9;;d9;;;d8;;s6s11;s5;d13d14s16s18;s1;s2;s3;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4648,-.0063,0;3.4663,.9937,0;.866,3.5104,0;4.3301,-.5075,0;-2.7476,1.0061,0;-3.7527,2.7352,0;2.5966,-1.505,0;-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;1.9834,.4289,0;1.4822,-.4364,0;3.9663,.993,0;2.9663,.9945,0;3.467,1.4937,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;

Duplicates ChEBI193848_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193848_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193848_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193848_t1.sdf

Formula	C₁₁H₁₁O₇S
MW	287.26
InChIKey	VANGXFZESMSGCR-OHFYZTJNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	1.6582
PSA	115.35
MR	64.9418
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.39233
PM7_Total_Energy_ev	-3745.31613
PM7_Electronic_Energy_ev	-23157.65165
PM7_Dipole_Debye	10.91686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.044
PM7_LUMO_Energy_ev	1.866
PM7_COSMO_Area_square_ang	267.89
PM7_COSMO_Volue_cubic_ang	308.42
PM7_Electron_Affinity_ev	-1.866
PM7_Ionization_Energy_ev	6.044
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-2.089
PM7_Electronigativity_ev	2.089
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	0.5516967130214918
OPENEYE_Name	[4-(2,3-dioxobutyl)-2-methoxy-phenyl] sulfate
SMILES	c1cc(c(cc1CC(=O)C(=O)C)OC)OS(=O)(=O)[O-]
Canonical_SMILES	COc1cc(ccc1OS(=O)(=O)O)CC(=O)C(=O)C
InChI	1/C11H12O7S/c1-7(12)9(13)5-8-3-4-10(11(6-8)17-2)18-19(14,15)16/h3-4,6H,5H2,1-2H3,(H,14,15,16)/p-1/fC11H11O7S/q-1
InChI_3D	1S/C11H12O7S/c1-7(12)9(13)5-8-3-4-10(11(6-8)17-2)18-19(14,15)16/h3-4,6H,5H2,1-2H3,(H,14,15,16)
AuxInfo	1/1/N:10,11,1,2,7,3,9,4,8,5,6,12,15,13,14,16,17,18,19/E:(14,15,16)/F:m/E:m/CRV:19.6/rA:30nCCCCCCCCCCCOOOOO-OOSHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;s9;;d9;;;d8;;s6s11;s5;d13d14s16s18;s1;s2;s3;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4648,-.0063,0;3.4663,.9937,0;.866,3.5104,0;4.3301,-.5075,0;-2.7476,1.0061,0;-3.7527,2.7352,0;2.5966,-1.505,0;-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;1.9834,.4289,0;1.4822,-.4364,0;3.9663,.993,0;2.9663,.9945,0;3.467,1.4937,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;
Duplicates	ChEBI193848_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193848_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193848_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193848_t1.sdf