CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193851 (107176)

Formula C₉H₁₀O₈S

MW 278.23

InChIKey RUXRRHGJTRVOSL-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.89

logP 1.6644

PSA 127.74

MR 58.6061

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.56214

PM7_Total_Energy_ev -3778.68856

PM7_Electronic_Energy_ev -22803.02111

PM7_Dipole_Debye 5.20977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.887

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 255.54

PM7_COSMO_Volue_cubic_ang 277.77

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 9.887

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -5.6275

PM7_Electronigativity_ev 5.6275

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 3.7174264878506866

OPENEYE_Name 3,5-dimethoxy-4-sulfooxy-benzoic acid

SMILES c1c(cc(c(c1OC)OS(=O)(=O)O)OC)C(=O)O

Canonical_SMILES COc1cc(cc(c1OS(=O)(=O)O)OC)C(=O)O

InChI 1/C9H10O8S/c1-15-6-3-5(9(10)11)4-7(16-2)8(6)17-18(12,13)14/h3-4H,1-2H3,(H,10,11)(H,12,13,14)/f/h10,12H

InChI_3D 1S/C9H10O8S/c1-15-6-3-5(9(10)11)4-7(16-2)8(6)17-18(12,13)14/h3-4H,1-2H3,(H,10,11)(H,12,13,14)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,10,13,11,12,14,15,16,17,18/E:(1,2)(3,4)(6,7)(10,11)(12,13,14)(15,16)/F:8,9,1,2,3,4,5,6,7,13,10,14,11,12,15,16,17,18/E:(1,2)(3,4)(6,7)(13,14)(15,16)/CRV:18.6/rA:28nCCCCCCCCCOOOOOOOOSHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;d7;;;s7;;s4s8;s5s9;s6;d11d12s14s17;s1;s2;s8;s8;s8;s9;s9;s9;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,-1.5,0;-1.366,3.3944,0;-.366,5.1264,0;.866,-1.5,0;-1.7321,4.7604,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.866,-2,0;-2.1651,4.5104,0;

Duplicates ChEBI193851

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193851.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193851.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193851.sdf

Formula	C₉H₁₀O₈S
MW	278.23
InChIKey	RUXRRHGJTRVOSL-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.89
logP	1.6644
PSA	127.74
MR	58.6061
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.56214
PM7_Total_Energy_ev	-3778.68856
PM7_Electronic_Energy_ev	-22803.02111
PM7_Dipole_Debye	5.20977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.887
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	255.54
PM7_COSMO_Volue_cubic_ang	277.77
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	9.887
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-5.6275
PM7_Electronigativity_ev	5.6275
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	3.7174264878506866
OPENEYE_Name	3,5-dimethoxy-4-sulfooxy-benzoic acid
SMILES	c1c(cc(c(c1OC)OS(=O)(=O)O)OC)C(=O)O
Canonical_SMILES	COc1cc(cc(c1OS(=O)(=O)O)OC)C(=O)O
InChI	1/C9H10O8S/c1-15-6-3-5(9(10)11)4-7(16-2)8(6)17-18(12,13)14/h3-4H,1-2H3,(H,10,11)(H,12,13,14)/f/h10,12H
InChI_3D	1S/C9H10O8S/c1-15-6-3-5(9(10)11)4-7(16-2)8(6)17-18(12,13)14/h3-4H,1-2H3,(H,10,11)(H,12,13,14)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,10,13,11,12,14,15,16,17,18/E:(1,2)(3,4)(6,7)(10,11)(12,13,14)(15,16)/F:8,9,1,2,3,4,5,6,7,13,10,14,11,12,15,16,17,18/E:(1,2)(3,4)(6,7)(13,14)(15,16)/CRV:18.6/rA:28nCCCCCCCCCOOOOOOOOSHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;;d7;;;s7;;s4s8;s5s9;s6;d11d12s14s17;s1;s2;s8;s8;s8;s9;s9;s9;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,-1.5,0;-1.366,3.3944,0;-.366,5.1264,0;.866,-1.5,0;-1.7321,4.7604,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.8508,1.9299,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.866,-2,0;-2.1651,4.5104,0;
Duplicates	ChEBI193851
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193851.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193851.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193851.sdf