CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193864_s0 (107190)

Formula C₁₀H₁₂O₈S

MW 292.26

InChIKey PKPZVPFOAMVWLM-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 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 0.731

PSA 138.74

MR 62.5196

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.02158

PM7_Total_Energy_ev -3929.12897

PM7_Electronic_Energy_ev -23722.1223

PM7_Dipole_Debye 5.01358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.782

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 279.9

PM7_COSMO_Volue_cubic_ang 297.8

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 9.782

PM7_Energy_Gap_ev 9.046

PM7_Global_Hardness_ev 4.523

PM7_Global_Softness_ev 0.22109219544550077

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -1.13075

PM7_Electrophilicity_ev 3.057382378952023

OPENEYE_Name methyl (2~{R})-2-hydroxy-3-(4-hydroxy-3-sulfooxy-phenyl)propanoate

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

Canonical_SMILES COC(=O)[C@@H](Cc1ccc(c(c1)OS(=O)(=O)O)O)O

InChI 1/C10H12O8S/c1-17-10(13)8(12)4-6-2-3-7(11)9(5-6)18-19(14,15)16/h2-3,5,8,11-12H,4H2,1H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C10H12O8S/c1-17-10(13)8(12)4-6-2-3-7(11)9(5-6)18-19(14,15)16/h2-3,5,8,11-12H,4H2,1H3,(H,14,15,16)/t8-/m1/s1

AuxInfo 1/1/N:8,1,2,9,3,4,5,10,6,7,14,15,11,12,13,16,18,17,19/E:(14,15,16)/F:8,1,2,9,3,4,5,10,6,7,14,15,11,16,12,13,18,17,19/E:(15,16)/CRV:19.6/rA:31cCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;d7;;;s5;s10;;s6;s7s8;d12d13s16s17;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;3.0994,.3603,0;3.1019,2.0923,0;1.7328,-.0038,0;2.5981,-.505,0;4.0994,.3588,0;1.366,3.3944,0;.366,5.1264,0;-1.735,2.0001,0;2.0968,-1.3703,0;1.7321,4.7604,0;0,3.7604,0;2.6006,1.227,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.6692,2.343,0;3.5345,1.8417,0;3.3525,2.525,0;1.9834,.4289,0;1.4822,-.4364,0;3.0307,-.7556,0;-2.1673,1.7489,0;2.3462,-1.8037,0;2.1651,4.5104,0;

Duplicates ChEBI193864_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193864_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193864_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193864_s0.sdf

Formula	C₁₀H₁₂O₈S
MW	292.26
InChIKey	PKPZVPFOAMVWLM-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	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	0.731
PSA	138.74
MR	62.5196
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.02158
PM7_Total_Energy_ev	-3929.12897
PM7_Electronic_Energy_ev	-23722.1223
PM7_Dipole_Debye	5.01358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.782
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	279.9
PM7_COSMO_Volue_cubic_ang	297.8
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	9.782
PM7_Energy_Gap_ev	9.046
PM7_Global_Hardness_ev	4.523
PM7_Global_Softness_ev	0.22109219544550077
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-1.13075
PM7_Electrophilicity_ev	3.057382378952023
OPENEYE_Name	methyl (2~{R})-2-hydroxy-3-(4-hydroxy-3-sulfooxy-phenyl)propanoate
SMILES	c1cc(c(cc1CC(C(=O)OC)O)OS(=O)(=O)O)O
Canonical_SMILES	COC(=O)[C@@H](Cc1ccc(c(c1)OS(=O)(=O)O)O)O
InChI	1/C10H12O8S/c1-17-10(13)8(12)4-6-2-3-7(11)9(5-6)18-19(14,15)16/h2-3,5,8,11-12H,4H2,1H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C10H12O8S/c1-17-10(13)8(12)4-6-2-3-7(11)9(5-6)18-19(14,15)16/h2-3,5,8,11-12H,4H2,1H3,(H,14,15,16)/t8-/m1/s1
AuxInfo	1/1/N:8,1,2,9,3,4,5,10,6,7,14,15,11,12,13,16,18,17,19/E:(14,15,16)/F:8,1,2,9,3,4,5,10,6,7,14,15,11,16,12,13,18,17,19/E:(15,16)/CRV:19.6/rA:31cCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;d7;;;s5;s10;;s6;s7s8;d12d13s16s17;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;3.0994,.3603,0;3.1019,2.0923,0;1.7328,-.0038,0;2.5981,-.505,0;4.0994,.3588,0;1.366,3.3944,0;.366,5.1264,0;-1.735,2.0001,0;2.0968,-1.3703,0;1.7321,4.7604,0;0,3.7604,0;2.6006,1.227,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.6692,2.343,0;3.5345,1.8417,0;3.3525,2.525,0;1.9834,.4289,0;1.4822,-.4364,0;3.0307,-.7556,0;-2.1673,1.7489,0;2.3462,-1.8037,0;2.1651,4.5104,0;
Duplicates	ChEBI193864_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193864_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193864_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193864_s0.sdf