CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111939 (13048)

Formula C₁₀H₂₀O₄S

MW 236.33

InChIKey UVRFGGUGGJXONU-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.9271

PSA 79.82

MR 60.9198

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.99565

PM7_Total_Energy_ev -2857.28983

PM7_Electronic_Energy_ev -16523.18555

PM7_Dipole_Debye 6.1692

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.893

PM7_LUMO_Energy_ev 0.419

PM7_COSMO_Area_square_ang 285.93

PM7_COSMO_Volue_cubic_ang 297.49

PM7_Electron_Affinity_ev -0.419

PM7_Ionization_Energy_ev 10.893

PM7_Energy_Gap_ev 11.312

PM7_Global_Hardness_ev 5.656

PM7_Global_Softness_ev 0.1768033946251768

PM7_Chemical_Potential_ev -5.237

PM7_Electronigativity_ev 5.237

PM7_Back_Donation_Energy_ev -1.414

PM7_Electrophilicity_ev 2.4245198903818954

OPENEYE_Name 2-octylsulfonylacetic acid

SMILES C(=O)(CS(=O)(=O)CCCCCCCC)O

Canonical_SMILES CCCCCCCCS(=O)(=O)CC(=O)O

InChI 1/C10H20O4S/c1-2-3-4-5-6-7-8-15(13,14)9-10(11)12/h2-9H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H20O4S/c1-2-3-4-5-6-7-8-15(13,14)9-10(11)12/h2-9H2,1H3,(H,11,12)

AuxInfo 1/1/N:2,4,5,6,7,8,9,10,3,1,11,14,12,13,15/E:(11,12)(13,14)/F:2,4,5,6,7,8,9,10,3,1,14,11,12,13,15/E:(13,14)/CRV:15.6/rA:35nCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;d1;;;s1;s3s10d12d13;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;-5,-8.6603,0;-.5,-.866,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,.866,0;-1,-1.7321,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;

Duplicates CHEMBL111939

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111939.sdf

Formula	C₁₀H₂₀O₄S
MW	236.33
InChIKey	UVRFGGUGGJXONU-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.9271
PSA	79.82
MR	60.9198
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.99565
PM7_Total_Energy_ev	-2857.28983
PM7_Electronic_Energy_ev	-16523.18555
PM7_Dipole_Debye	6.1692
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.893
PM7_LUMO_Energy_ev	0.419
PM7_COSMO_Area_square_ang	285.93
PM7_COSMO_Volue_cubic_ang	297.49
PM7_Electron_Affinity_ev	-0.419
PM7_Ionization_Energy_ev	10.893
PM7_Energy_Gap_ev	11.312
PM7_Global_Hardness_ev	5.656
PM7_Global_Softness_ev	0.1768033946251768
PM7_Chemical_Potential_ev	-5.237
PM7_Electronigativity_ev	5.237
PM7_Back_Donation_Energy_ev	-1.414
PM7_Electrophilicity_ev	2.4245198903818954
OPENEYE_Name	2-octylsulfonylacetic acid
SMILES	C(=O)(CS(=O)(=O)CCCCCCCC)O
Canonical_SMILES	CCCCCCCCS(=O)(=O)CC(=O)O
InChI	1/C10H20O4S/c1-2-3-4-5-6-7-8-15(13,14)9-10(11)12/h2-9H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H20O4S/c1-2-3-4-5-6-7-8-15(13,14)9-10(11)12/h2-9H2,1H3,(H,11,12)
AuxInfo	1/1/N:2,4,5,6,7,8,9,10,3,1,11,14,12,13,15/E:(11,12)(13,14)/F:2,4,5,6,7,8,9,10,3,1,14,11,12,13,15/E:(13,14)/CRV:15.6/rA:35nCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;d1;;;s1;s3s10d12d13;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;/rC:;-5,-8.6603,0;-.5,-.866,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-.134,-2.2321,0;-1.866,-1.2321,0;-.5,.866,0;-1,-1.7321,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;
Duplicates	CHEMBL111939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111939.sdf