CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193869_s0 (107195)

Formula C₁₀H₁₂O₈S

MW 292.26

InChIKey BOOAHQLKZAITPG-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 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP 1.8513

PSA 138.74

MR 63.5296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.52901

PM7_Total_Energy_ev -3929.31773

PM7_Electronic_Energy_ev -24673.90916

PM7_Dipole_Debye 4.78928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 273.45

PM7_COSMO_Volue_cubic_ang 299.88

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 3.0107110781921693

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

SMILES c1cc(c(c(c1C(C(=O)O)C)O)OS(=O)(=O)O)OC

Canonical_SMILES COc1ccc(c(c1OS(=O)(=O)O)O)[C@H](C(=O)O)C

InChI 1/C10H12O8S/c1-5(10(12)13)6-3-4-7(17-2)9(8(6)11)18-19(14,15)16/h3-5,11H,1-2H3,(H,12,13)(H,14,15,16)/f/h12,14H

InChI_3D 1S/C10H12O8S/c1-5(10(12)13)6-3-4-7(17-2)9(8(6)11)18-19(14,15)16/h3-5,11H,1-2H3,(H,12,13)(H,14,15,16)/t5-/m1/s1

AuxInfo 1/1/N:8,9,1,2,10,3,4,5,6,7,14,11,15,12,13,16,17,18,19/E:(12,13)(14,15,16)/F:8,9,1,2,10,3,4,5,6,7,14,15,11,16,12,13,17,18,19/E:(15,16)/CRV:19.6/rA:31cCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s3s7s8;d7;;;s5;s7;;s4s9;s6;d12d13s16s18;s1;s2;s8;s8;s8;s9;s9;s9;s10;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2471,-.881,0;2.883,.4856,0;-2.5995,1.4976,0;2.3818,-.3797,0;3.2456,-1.881,0;-1.366,3.3944,0;-.366,5.1264,0;1.735,2.0001,0;4.1138,-.3822,0;-1.7321,4.7604,0;-1.735,2.0001,0;0,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;3.3157,.235,0;2.4504,.7362,0;3.1337,.9183,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;2.1311,-.8123,0;1.7365,2.5001,0;4.5465,-.6328,0;-2.1651,4.5104,0;

Duplicates ChEBI193869_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193869_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193869_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193869_s0.sdf

Formula	C₁₀H₁₂O₈S
MW	292.26
InChIKey	BOOAHQLKZAITPG-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	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	1.8513
PSA	138.74
MR	63.5296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.52901
PM7_Total_Energy_ev	-3929.31773
PM7_Electronic_Energy_ev	-24673.90916
PM7_Dipole_Debye	4.78928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	273.45
PM7_COSMO_Volue_cubic_ang	299.88
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	3.0107110781921693
OPENEYE_Name	(2~{R})-2-(2-hydroxy-4-methoxy-3-sulfooxy-phenyl)propanoic acid
SMILES	c1cc(c(c(c1C(C(=O)O)C)O)OS(=O)(=O)O)OC
Canonical_SMILES	COc1ccc(c(c1OS(=O)(=O)O)O)[C@H](C(=O)O)C
InChI	1/C10H12O8S/c1-5(10(12)13)6-3-4-7(17-2)9(8(6)11)18-19(14,15)16/h3-5,11H,1-2H3,(H,12,13)(H,14,15,16)/f/h12,14H
InChI_3D	1S/C10H12O8S/c1-5(10(12)13)6-3-4-7(17-2)9(8(6)11)18-19(14,15)16/h3-5,11H,1-2H3,(H,12,13)(H,14,15,16)/t5-/m1/s1
AuxInfo	1/1/N:8,9,1,2,10,3,4,5,6,7,14,11,15,12,13,16,17,18,19/E:(12,13)(14,15,16)/F:8,9,1,2,10,3,4,5,6,7,14,15,11,16,12,13,17,18,19/E:(15,16)/CRV:19.6/rA:31cCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s3s7s8;d7;;;s5;s7;;s4s9;s6;d12d13s16s18;s1;s2;s8;s8;s8;s9;s9;s9;s10;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2471,-.881,0;2.883,.4856,0;-2.5995,1.4976,0;2.3818,-.3797,0;3.2456,-1.881,0;-1.366,3.3944,0;-.366,5.1264,0;1.735,2.0001,0;4.1138,-.3822,0;-1.7321,4.7604,0;-1.735,2.0001,0;0,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;3.3157,.235,0;2.4504,.7362,0;3.1337,.9183,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;2.1311,-.8123,0;1.7365,2.5001,0;4.5465,-.6328,0;-2.1651,4.5104,0;
Duplicates	ChEBI193869_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193869_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193869_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193869_s0.sdf