CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193850 (107175)

Formula C₉H₁₀O₈S

MW 278.23

InChIKey FTRQYRATPBLXED-ROUYVKNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP 1.3774

PSA 149.74

MR 59.0606

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.06661

PM7_Total_Energy_ev -3779.82472

PM7_Electronic_Energy_ev -21743.09149

PM7_Dipole_Debye 3.47521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.739

PM7_LUMO_Energy_ev -0.72

PM7_COSMO_Area_square_ang 263.42

PM7_COSMO_Volue_cubic_ang 281.78

PM7_Electron_Affinity_ev 0.72

PM7_Ionization_Energy_ev 9.739

PM7_Energy_Gap_ev 9.019

PM7_Global_Hardness_ev 4.5095

PM7_Global_Softness_ev 0.22175407473112319

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -1.127375

PM7_Electrophilicity_ev 3.0322286561703073

OPENEYE_Name 3-(3,5-dihydroxy-4-sulfooxy-phenyl)propanoic acid

SMILES c1c(cc(c(c1O)OS(=O)(=O)O)O)CCC(=O)O

Canonical_SMILES OC(=O)CCc1cc(O)c(c(c1)O)OS(=O)(=O)O

InChI 1/C9H10O8S/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)17-18(14,15)16/h3-4,10-11H,1-2H2,(H,12,13)(H,14,15,16)/f/h12,14H

InChI_3D 1S/C9H10O8S/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)17-18(14,15)16/h3-4,10-11H,1-2H2,(H,12,13)(H,14,15,16)

AuxInfo 1/1/N:8,9,1,2,3,4,5,7,6,13,14,10,15,11,12,16,17,18/E:(3,4)(6,7)(10,11)(12,13)(14,15,16)/F:8,9,1,2,3,4,5,7,6,13,14,15,10,16,11,12,17,18/E:(3,4)(6,7)(10,11)(15,16)/CRV:18.6/rA:28nCCCCCCCCCOOOOOOOOSHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;s7s8;d7;;;s4;s5;s7;;s6;d11d12s16s17;s1;s2;s8;s8;s9;s9;s13;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;-.866,-3.5,0;-1.366,2.6444,0;-.366,4.3764,0;-2.3856,2.3732,0;1.735,2.0001,0;.866,-3.5,0;-1.7321,4.0104,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-2.8179,2.1219,0;1.7365,2.5001,0;.866,-4,0;-2.1651,3.7604,0;

Duplicates ChEBI193850

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193850.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193850.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193850.sdf

Formula	C₉H₁₀O₈S
MW	278.23
InChIKey	FTRQYRATPBLXED-ROUYVKNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	1.3774
PSA	149.74
MR	59.0606
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.06661
PM7_Total_Energy_ev	-3779.82472
PM7_Electronic_Energy_ev	-21743.09149
PM7_Dipole_Debye	3.47521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.739
PM7_LUMO_Energy_ev	-0.72
PM7_COSMO_Area_square_ang	263.42
PM7_COSMO_Volue_cubic_ang	281.78
PM7_Electron_Affinity_ev	0.72
PM7_Ionization_Energy_ev	9.739
PM7_Energy_Gap_ev	9.019
PM7_Global_Hardness_ev	4.5095
PM7_Global_Softness_ev	0.22175407473112319
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-1.127375
PM7_Electrophilicity_ev	3.0322286561703073
OPENEYE_Name	3-(3,5-dihydroxy-4-sulfooxy-phenyl)propanoic acid
SMILES	c1c(cc(c(c1O)OS(=O)(=O)O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1cc(O)c(c(c1)O)OS(=O)(=O)O
InChI	1/C9H10O8S/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)17-18(14,15)16/h3-4,10-11H,1-2H2,(H,12,13)(H,14,15,16)/f/h12,14H
InChI_3D	1S/C9H10O8S/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)17-18(14,15)16/h3-4,10-11H,1-2H2,(H,12,13)(H,14,15,16)
AuxInfo	1/1/N:8,9,1,2,3,4,5,7,6,13,14,10,15,11,12,16,17,18/E:(3,4)(6,7)(10,11)(12,13)(14,15,16)/F:8,9,1,2,3,4,5,7,6,13,14,15,10,16,11,12,17,18/E:(3,4)(6,7)(10,11)(15,16)/CRV:18.6/rA:28nCCCCCCCCCOOOOOOOOSHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;s7s8;d7;;;s4;s5;s7;;s6;d11d12s16s17;s1;s2;s8;s8;s9;s9;s13;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;-.866,-3.5,0;-1.366,2.6444,0;-.366,4.3764,0;-2.3856,2.3732,0;1.735,2.0001,0;.866,-3.5,0;-1.7321,4.0104,0;0,3.0104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-2.8179,2.1219,0;1.7365,2.5001,0;.866,-4,0;-2.1651,3.7604,0;
Duplicates	ChEBI193850
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193850.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193850.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193850.sdf