CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190764 (104659)

Formula C₅H₁₀O₆S

MW 198.19

InChIKey YAIIMESCYUFKKW-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.77

logP 1.1415

PSA 109.28

MR 39.5416

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.15871

PM7_Total_Energy_ev -2698.50139

PM7_Electronic_Energy_ev -12504.78478

PM7_Dipole_Debye 4.34676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.425

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 213.34

PM7_COSMO_Volue_cubic_ang 208.19

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 11.425

PM7_Energy_Gap_ev 11.14

PM7_Global_Hardness_ev 5.57

PM7_Global_Softness_ev 0.17953321364452424

PM7_Chemical_Potential_ev -5.855

PM7_Electronigativity_ev 5.855

PM7_Back_Donation_Energy_ev -1.3925

PM7_Electrophilicity_ev 3.077291292639138

OPENEYE_Name 5-sulfooxypentanoic acid

SMILES C(=O)(CCCCOS(=O)(=O)O)O

Canonical_SMILES OC(=O)CCCCOS(=O)(=O)O

InChI 1/C5H10O6S/c6-5(7)3-1-2-4-11-12(8,9)10/h1-4H2,(H,6,7)(H,8,9,10)/f/h6,8H

InChI_3D 1S/C5H10O6S/c6-5(7)3-1-2-4-11-12(8,9)10/h1-4H2,(H,6,7)(H,8,9,10)

AuxInfo 1/1/N:3,4,2,5,1,6,9,7,8,10,11,12/E:(6,7)(8,9,10)/F:3,4,2,5,1,9,6,10,7,8,11,12/E:(9,10)/CRV:12.6/rA:22nCCCCCOOOOOOSHHHHHHHHHH/rB:s1;s2;s3;s4;d1;;;s1;;s5;d7d8s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-2.134,-5.6962,0;-3.866,-4.6962,0;-.5,.866,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.25,1.299,0;-3.25,-6.4952,0;

Duplicates ChEBI190764

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190764.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190764.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190764.sdf

Formula	C₅H₁₀O₆S
MW	198.19
InChIKey	YAIIMESCYUFKKW-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.77
logP	1.1415
PSA	109.28
MR	39.5416
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.15871
PM7_Total_Energy_ev	-2698.50139
PM7_Electronic_Energy_ev	-12504.78478
PM7_Dipole_Debye	4.34676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.425
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	213.34
PM7_COSMO_Volue_cubic_ang	208.19
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	11.425
PM7_Energy_Gap_ev	11.14
PM7_Global_Hardness_ev	5.57
PM7_Global_Softness_ev	0.17953321364452424
PM7_Chemical_Potential_ev	-5.855
PM7_Electronigativity_ev	5.855
PM7_Back_Donation_Energy_ev	-1.3925
PM7_Electrophilicity_ev	3.077291292639138
OPENEYE_Name	5-sulfooxypentanoic acid
SMILES	C(=O)(CCCCOS(=O)(=O)O)O
Canonical_SMILES	OC(=O)CCCCOS(=O)(=O)O
InChI	1/C5H10O6S/c6-5(7)3-1-2-4-11-12(8,9)10/h1-4H2,(H,6,7)(H,8,9,10)/f/h6,8H
InChI_3D	1S/C5H10O6S/c6-5(7)3-1-2-4-11-12(8,9)10/h1-4H2,(H,6,7)(H,8,9,10)
AuxInfo	1/1/N:3,4,2,5,1,6,9,7,8,10,11,12/E:(6,7)(8,9,10)/F:3,4,2,5,1,9,6,10,7,8,11,12/E:(9,10)/CRV:12.6/rA:22nCCCCCOOOOOOSHHHHHHHHHH/rB:s1;s2;s3;s4;d1;;;s1;;s5;d7d8s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-2.134,-5.6962,0;-3.866,-4.6962,0;-.5,.866,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.25,1.299,0;-3.25,-6.4952,0;
Duplicates	ChEBI190764
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190764.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190764.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190764.sdf