CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111921 (13022)

Formula C₁₀H₂₁NO₃S

MW 235.34

InChIKey QTQLOUJFCVBZSP-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 3.0281

PSA 85.61

MR 62.0554

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.08337

PM7_Total_Energy_ev -2762.03925

PM7_Electronic_Energy_ev -16458.37168

PM7_Dipole_Debye 5.3903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.446

PM7_LUMO_Energy_ev 0.439

PM7_COSMO_Area_square_ang 287.91

PM7_COSMO_Volue_cubic_ang 299.54

PM7_Electron_Affinity_ev -0.439

PM7_Ionization_Energy_ev 10.446

PM7_Energy_Gap_ev 10.885

PM7_Global_Hardness_ev 5.4425

PM7_Global_Softness_ev 0.18373909049150206

PM7_Chemical_Potential_ev -5.0035

PM7_Electronigativity_ev 5.0035

PM7_Back_Donation_Energy_ev -1.360625

PM7_Electrophilicity_ev 2.2999551906293063

OPENEYE_Name 2-octylsulfonylacetamide

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

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

InChI 1/C10H21NO3S/c1-2-3-4-5-6-7-8-15(13,14)9-10(11)12/h2-9H2,1H3,(H2,11,12)/f/h11H2

InChI_3D 1S/C10H21NO3S/c1-2-3-4-5-6-7-8-15(13,14)9-10(11)12/h2-9H2,1H3,(H2,11,12)

AuxInfo 1/1/N:2,4,5,6,7,8,9,10,3,1,11,12,13,14,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:36nCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s1;d1;;;s3s10d13d14;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/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;-.5,.866,0;1,0,0;-.134,-2.2321,0;-1.866,-1.2321,0;-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;-1,.866,0;

Duplicates CHEMBL111921

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111921.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111921.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111921.sdf

Formula	C₁₀H₂₁NO₃S
MW	235.34
InChIKey	QTQLOUJFCVBZSP-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	3.0281
PSA	85.61
MR	62.0554
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.08337
PM7_Total_Energy_ev	-2762.03925
PM7_Electronic_Energy_ev	-16458.37168
PM7_Dipole_Debye	5.3903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.446
PM7_LUMO_Energy_ev	0.439
PM7_COSMO_Area_square_ang	287.91
PM7_COSMO_Volue_cubic_ang	299.54
PM7_Electron_Affinity_ev	-0.439
PM7_Ionization_Energy_ev	10.446
PM7_Energy_Gap_ev	10.885
PM7_Global_Hardness_ev	5.4425
PM7_Global_Softness_ev	0.18373909049150206
PM7_Chemical_Potential_ev	-5.0035
PM7_Electronigativity_ev	5.0035
PM7_Back_Donation_Energy_ev	-1.360625
PM7_Electrophilicity_ev	2.2999551906293063
OPENEYE_Name	2-octylsulfonylacetamide
SMILES	C(=O)(CS(=O)(=O)CCCCCCCC)N
Canonical_SMILES	CCCCCCCCS(=O)(=O)CC(=O)N
InChI	1/C10H21NO3S/c1-2-3-4-5-6-7-8-15(13,14)9-10(11)12/h2-9H2,1H3,(H2,11,12)/f/h11H2
InChI_3D	1S/C10H21NO3S/c1-2-3-4-5-6-7-8-15(13,14)9-10(11)12/h2-9H2,1H3,(H2,11,12)
AuxInfo	1/1/N:2,4,5,6,7,8,9,10,3,1,11,12,13,14,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:36nCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s1;d1;;;s3s10d13d14;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/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;-.5,.866,0;1,0,0;-.134,-2.2321,0;-1.866,-1.2321,0;-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;-1,.866,0;
Duplicates	CHEMBL111921
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111921.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111921.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111921.sdf