CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193848_t0 (107172)

Formula C₁₁H₁₂O₇S

MW 288.27

InChIKey LCJPHBCQHYDSBL-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 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.21

logP 2.4455

PSA 118.51

MR 66.6316

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.98759

PM7_Total_Energy_ev -3755.88513

PM7_Electronic_Energy_ev -22827.12641

PM7_Dipole_Debye 5.08508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 284.54

PM7_COSMO_Volue_cubic_ang 307.17

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 3.3220195973911952

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

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

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

InChI 1/C11H12O7S/c1-7(12)9(13)5-8-3-4-10(11(6-8)17-2)18-19(14,15)16/h3-6,13H,1-2H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C11H12O7S/c1-7(12)9(13)5-8-3-4-10(11(6-8)17-2)18-19(14,15)16/h3-6,13H,1-2H3,(H,14,15,16)/b9-5-

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:10,11,1,2,7,3,9,4,8,5,6,12,15,16,13,14,17,18,19/E:(15,16)/CRV:19.6/rA:31nCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;s9;;d9;;;s8;;s6s11;s5;d13d14s16s18;s1;s2;s3;s7;s10;s10;s10;s11;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;3.4634,-1.0063,0;.866,3.5104,0;4.3316,.4925,0;-2.7476,1.0061,0;-3.7527,2.7352,0;2.601,1.495,0;-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;3.9634,-1.007,0;2.9634,-1.0055,0;3.4627,-1.5063,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.0344,1.7444,0;-4.1132,.8681,0;

Duplicates ChEBI193848_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193848_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193848_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193848_t0.sdf

Formula	C₁₁H₁₂O₇S
MW	288.27
InChIKey	LCJPHBCQHYDSBL-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	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.21
logP	2.4455
PSA	118.51
MR	66.6316
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.98759
PM7_Total_Energy_ev	-3755.88513
PM7_Electronic_Energy_ev	-22827.12641
PM7_Dipole_Debye	5.08508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	284.54
PM7_COSMO_Volue_cubic_ang	307.17
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	3.3220195973911952
OPENEYE_Name	[4-[(~{Z})-2-hydroxy-3-oxo-but-1-enyl]-2-methoxy-phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1C=C(C(=O)C)O)OC)OS(=O)(=O)O
Canonical_SMILES	COc1cc(ccc1OS(=O)(=O)O)/C=C(/C(=O)C)O
InChI	1/C11H12O7S/c1-7(12)9(13)5-8-3-4-10(11(6-8)17-2)18-19(14,15)16/h3-6,13H,1-2H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C11H12O7S/c1-7(12)9(13)5-8-3-4-10(11(6-8)17-2)18-19(14,15)16/h3-6,13H,1-2H3,(H,14,15,16)/b9-5-
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:10,11,1,2,7,3,9,4,8,5,6,12,15,16,13,14,17,18,19/E:(15,16)/CRV:19.6/rA:31nCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;s9;;d9;;;s8;;s6s11;s5;d13d14s16s18;s1;s2;s3;s7;s10;s10;s10;s11;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;3.4634,-1.0063,0;.866,3.5104,0;4.3316,.4925,0;-2.7476,1.0061,0;-3.7527,2.7352,0;2.601,1.495,0;-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;3.9634,-1.007,0;2.9634,-1.0055,0;3.4627,-1.5063,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.0344,1.7444,0;-4.1132,.8681,0;
Duplicates	ChEBI193848_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193848_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193848_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193848_t0.sdf