CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193866_s0 (107192)

Formula C₁₀H₁₂O₈S

MW 292.26

InChIKey YASQBPMWYKAZSI-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP 0.9456

PSA 138.74

MR 62.6684

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.73472

PM7_Total_Energy_ev -3929.17607

PM7_Electronic_Energy_ev -23778.29293

PM7_Dipole_Debye 3.03014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 280.44

PM7_COSMO_Volue_cubic_ang 304.09

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 2.8245721503637835

OPENEYE_Name (2~{R})-2-hydroxy-3-(3-methoxy-4-sulfooxy-phenyl)propanoic acid

SMILES c1cc(c(cc1CC(C(=O)O)O)OC)OS(=O)(=O)O

Canonical_SMILES COc1cc(ccc1OS(=O)(=O)O)C[C@H](C(=O)O)O

InChI 1/C10H12O8S/c1-17-9-5-6(4-7(11)10(12)13)2-3-8(9)18-19(14,15)16/h2-3,5,7,11H,4H2,1H3,(H,12,13)(H,14,15,16)/f/h12,14H

InChI_3D 1S/C10H12O8S/c1-17-9-5-6(4-7(11)10(12)13)2-3-8(9)18-19(14,15)16/h2-3,5,7,11H,4H2,1H3,(H,12,13)(H,14,15,16)/t7-/m1/s1

AuxInfo 1/1/N:8,1,2,9,3,4,10,5,6,7,15,11,14,12,13,16,17,18,19/E:(12,13)(14,15,16)/F:8,1,2,9,3,4,10,5,6,7,15,14,11,16,12,13,17,18,19/E:(15,16)/CRV:19.6/rA:31cCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;d7;;;s7;s10;;s6s8;s5;d12d13s16s18;s1;s2;s3;s8;s8;s8;s9;s9;s10;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;-2.7476,1.0061,0;-3.7527,2.7352,0;4.3301,-.5075,0;2.0968,-1.3703,0;-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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;4.7628,-.7582,0;2.3462,-1.8037,0;-4.1132,.8681,0;

Duplicates ChEBI193866_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193866_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193866_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193866_s0.sdf

Formula	C₁₀H₁₂O₈S
MW	292.26
InChIKey	YASQBPMWYKAZSI-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	0.9456
PSA	138.74
MR	62.6684
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.73472
PM7_Total_Energy_ev	-3929.17607
PM7_Electronic_Energy_ev	-23778.29293
PM7_Dipole_Debye	3.03014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	280.44
PM7_COSMO_Volue_cubic_ang	304.09
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	2.8245721503637835
OPENEYE_Name	(2~{R})-2-hydroxy-3-(3-methoxy-4-sulfooxy-phenyl)propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)O)OC)OS(=O)(=O)O
Canonical_SMILES	COc1cc(ccc1OS(=O)(=O)O)C[C@H](C(=O)O)O
InChI	1/C10H12O8S/c1-17-9-5-6(4-7(11)10(12)13)2-3-8(9)18-19(14,15)16/h2-3,5,7,11H,4H2,1H3,(H,12,13)(H,14,15,16)/f/h12,14H
InChI_3D	1S/C10H12O8S/c1-17-9-5-6(4-7(11)10(12)13)2-3-8(9)18-19(14,15)16/h2-3,5,7,11H,4H2,1H3,(H,12,13)(H,14,15,16)/t7-/m1/s1
AuxInfo	1/1/N:8,1,2,9,3,4,10,5,6,7,15,11,14,12,13,16,17,18,19/E:(12,13)(14,15,16)/F:8,1,2,9,3,4,10,5,6,7,15,14,11,16,12,13,17,18,19/E:(15,16)/CRV:19.6/rA:31cCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;d7;;;s7;s10;;s6s8;s5;d12d13s16s18;s1;s2;s3;s8;s8;s8;s9;s9;s10;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.4634,-1.0063,0;.866,3.5104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4619,-2.0063,0;-2.7476,1.0061,0;-3.7527,2.7352,0;4.3301,-.5075,0;2.0968,-1.3703,0;-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;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;4.7628,-.7582,0;2.3462,-1.8037,0;-4.1132,.8681,0;
Duplicates	ChEBI193866_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193866_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193866_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193866_s0.sdf