CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194037_t1 (107369)

Formula C₁₁H₁₁O₇S

MW 287.26

InChIKey WXTXFJIZRVZJLN-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 8

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 -1.24

logP 1.6582

PSA 115.35

MR 64.9418

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.13427

PM7_Total_Energy_ev -3744.74412

PM7_Electronic_Energy_ev -22257.12693

PM7_Dipole_Debye 12.04626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.93

PM7_LUMO_Energy_ev 1.072

PM7_COSMO_Area_square_ang 282.15

PM7_COSMO_Volue_cubic_ang 304.69

PM7_Electron_Affinity_ev -1.072

PM7_Ionization_Energy_ev 5.93

PM7_Energy_Gap_ev 7.002

PM7_Global_Hardness_ev 3.501

PM7_Global_Softness_ev 0.2856326763781777

PM7_Chemical_Potential_ev -2.429

PM7_Electronigativity_ev 2.429

PM7_Back_Donation_Energy_ev -0.87525

PM7_Electrophilicity_ev 0.8426222507854899

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

SMILES c1cc(c(cc1CCC(=O)C=O)OC)OS(=O)(=O)[O-]

Canonical_SMILES O=CC(=O)CCc1ccc(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/h3,5-7H,2,4H2,1H3,(H,14,15,16)/p-1/fC11H11O7S/q-1

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

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:m/E:m/CRV:19.6/rA:30nCCCCCCCCCCCOOOOO-OOSHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;s9;d9;;;d11;;s6s10;s5;d13d14s16s18;s1;s2;s3;s7;s7;s8;s8;s10;s10;s10;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;3.4634,-1.0063,0;.866,3.5104,0;4.3301,-.5075,0;3.4619,-2.0063,0;-2.7476,1.0061,0;-3.7527,2.7352,0;4.3316,.4925,0;-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;2.8487,-.0724,0;2.3475,-.9377,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.7628,-.7582,0;

Duplicates ChEBI194037_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194037_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194037_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194037_t1.sdf

Formula	C₁₁H₁₁O₇S
MW	287.26
InChIKey	WXTXFJIZRVZJLN-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	8
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	-1.24
logP	1.6582
PSA	115.35
MR	64.9418
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.13427
PM7_Total_Energy_ev	-3744.74412
PM7_Electronic_Energy_ev	-22257.12693
PM7_Dipole_Debye	12.04626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.93
PM7_LUMO_Energy_ev	1.072
PM7_COSMO_Area_square_ang	282.15
PM7_COSMO_Volue_cubic_ang	304.69
PM7_Electron_Affinity_ev	-1.072
PM7_Ionization_Energy_ev	5.93
PM7_Energy_Gap_ev	7.002
PM7_Global_Hardness_ev	3.501
PM7_Global_Softness_ev	0.2856326763781777
PM7_Chemical_Potential_ev	-2.429
PM7_Electronigativity_ev	2.429
PM7_Back_Donation_Energy_ev	-0.87525
PM7_Electrophilicity_ev	0.8426222507854899
OPENEYE_Name	[4-(3,4-dioxobutyl)-2-methoxy-phenyl] sulfate
SMILES	c1cc(c(cc1CCC(=O)C=O)OC)OS(=O)(=O)[O-]
Canonical_SMILES	O=CC(=O)CCc1ccc(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/h3,5-7H,2,4H2,1H3,(H,14,15,16)/p-1/fC11H11O7S/q-1
InChI_3D	1S/C11H12O7S/c1-17-11-6-8(2-4-9(13)7-12)3-5-10(11)18-19(14,15)16/h3,5-7H,2,4H2,1H3,(H,14,15,16)
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:m/E:m/CRV:19.6/rA:30nCCCCCCCCCCCOOOOO-OOSHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;s9;d9;;;d11;;s6s10;s5;d13d14s16s18;s1;s2;s3;s7;s7;s8;s8;s10;s10;s10;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;3.4634,-1.0063,0;.866,3.5104,0;4.3301,-.5075,0;3.4619,-2.0063,0;-2.7476,1.0061,0;-3.7527,2.7352,0;4.3316,.4925,0;-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;2.8487,-.0724,0;2.3475,-.9377,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.7628,-.7582,0;
Duplicates	ChEBI194037_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194037_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194037_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194037_t1.sdf