CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111074 (12015)

Formula C₁₄H₂₂N₂O₃S

MW 298.4

InChIKey JLEFSVNCAPPYAZ-GFJIPZKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 4.343

PSA 97.64

MR 80.5911

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.53423

PM7_Total_Energy_ev -3452.68615

PM7_Electronic_Energy_ev -24097.77113

PM7_Dipole_Debye 5.79108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 333.79

PM7_COSMO_Volue_cubic_ang 366.06

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 8.867

PM7_Global_Hardness_ev 4.4335

PM7_Global_Softness_ev 0.22555543024698319

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -1.108375

PM7_Electrophilicity_ev 2.765010967632796

OPENEYE_Name 2-propyl-~{N}-(4-sulfamoylphenyl)pentanamide

SMILES c1cc(ccc1NC(=O)C(CCC)CCC)S(=O)(=O)N

Canonical_SMILES CCCC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)CCC

InChI 1/C14H22N2O3S/c1-3-5-11(6-4-2)14(17)16-12-7-9-13(10-8-12)20(15,18)19/h7-11H,3-6H2,1-2H3,(H,16,17)(H2,15,18,19)/f/h16H,15H2

InChI_3D 1S/C14H22N2O3S/c1-3-5-11(6-4-2)14(17)16-12-7-9-13(10-8-12)20(15,18)19/h7-11H,3-6H2,1-2H3,(H,16,17)(H2,15,18,19)

AuxInfo 1/1/N:8,9,10,11,12,13,1,2,3,4,14,5,6,7,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19)/F:m/E:m/CRV:20.6/rA:42nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s10;s11;s7s12s13;;s5s7;d7;;;s6s15d18d19;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;3.866,-2.5,0;-2.134,-2.5,0;2.866,-2.5,0;-1.134,-2.5,0;1.866,-2.5,0;-.134,-2.5,0;.866,-2.5,0;0,4.0104,0;0,-1,0;1.7321,-1,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.866,-2,0;3.866,-3,0;4.366,-2.5,0;-2.134,-3,0;-2.134,-2,0;-2.634,-2.5,0;2.866,-3,0;2.866,-2,0;-1.134,-2,0;-1.134,-3,0;1.866,-3,0;1.866,-2,0;-.134,-2,0;-.134,-3,0;.866,-3,0;-.433,4.2604,0;.433,4.2604,0;-.433,-1.25,0;

Duplicates CHEMBL111074

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111074.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111074.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111074.sdf

Formula	C₁₄H₂₂N₂O₃S
MW	298.4
InChIKey	JLEFSVNCAPPYAZ-GFJIPZKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	4.343
PSA	97.64
MR	80.5911
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.53423
PM7_Total_Energy_ev	-3452.68615
PM7_Electronic_Energy_ev	-24097.77113
PM7_Dipole_Debye	5.79108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	333.79
PM7_COSMO_Volue_cubic_ang	366.06
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	8.867
PM7_Global_Hardness_ev	4.4335
PM7_Global_Softness_ev	0.22555543024698319
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-1.108375
PM7_Electrophilicity_ev	2.765010967632796
OPENEYE_Name	2-propyl-~{N}-(4-sulfamoylphenyl)pentanamide
SMILES	c1cc(ccc1NC(=O)C(CCC)CCC)S(=O)(=O)N
Canonical_SMILES	CCCC(C(=O)Nc1ccc(cc1)S(=O)(=O)N)CCC
InChI	1/C14H22N2O3S/c1-3-5-11(6-4-2)14(17)16-12-7-9-13(10-8-12)20(15,18)19/h7-11H,3-6H2,1-2H3,(H,16,17)(H2,15,18,19)/f/h16H,15H2
InChI_3D	1S/C14H22N2O3S/c1-3-5-11(6-4-2)14(17)16-12-7-9-13(10-8-12)20(15,18)19/h7-11H,3-6H2,1-2H3,(H,16,17)(H2,15,18,19)
AuxInfo	1/1/N:8,9,10,11,12,13,1,2,3,4,14,5,6,7,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19)/F:m/E:m/CRV:20.6/rA:42nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s10;s11;s7s12s13;;s5s7;d7;;;s6s15d18d19;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;3.866,-2.5,0;-2.134,-2.5,0;2.866,-2.5,0;-1.134,-2.5,0;1.866,-2.5,0;-.134,-2.5,0;.866,-2.5,0;0,4.0104,0;0,-1,0;1.7321,-1,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.866,-2,0;3.866,-3,0;4.366,-2.5,0;-2.134,-3,0;-2.134,-2,0;-2.634,-2.5,0;2.866,-3,0;2.866,-2,0;-1.134,-2,0;-1.134,-3,0;1.866,-3,0;1.866,-2,0;-.134,-2,0;-.134,-3,0;.866,-3,0;-.433,4.2604,0;.433,4.2604,0;-.433,-1.25,0;
Duplicates	CHEMBL111074
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111074.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111074.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111074.sdf