CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109153 (9813)

Formula C₁₄H₂₂N₂O₃S

MW 298.4

InChIKey SCUDQBURHGYCCZ-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 -127.92666

PM7_Total_Energy_ev -3452.60951

PM7_Electronic_Energy_ev -24295.4917

PM7_Dipole_Debye 3.90902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 333.66

PM7_COSMO_Volue_cubic_ang 363.65

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.701

PM7_Global_Hardness_ev 4.3505

PM7_Global_Softness_ev 0.22985863693828296

PM7_Chemical_Potential_ev -4.8835

PM7_Electronigativity_ev 4.8835

PM7_Back_Donation_Energy_ev -1.087625

PM7_Electrophilicity_ev 2.7409001551545797

OPENEYE_Name 2-propyl-~{N}-(3-sulfamoylphenyl)pentanamide

SMILES c1cc(cc(c1)S(=O)(=O)N)NC(=O)C(CCC)CCC

Canonical_SMILES CCCC(C(=O)Nc1cccc(c1)S(=O)(=O)N)CCC

InChI 1/C14H22N2O3S/c1-3-6-11(7-4-2)14(17)16-12-8-5-9-13(10-12)20(15,18)19/h5,8-11H,3-4,6-7H2,1-2H3,(H,16,17)(H2,15,18,19)/f/h16H,15H2

InChI_3D 1S/C14H22N2O3S/c1-3-6-11(7-4-2)14(17)16-12-8-5-9-13(10-12)20(15,18)19/h5,8-11H,3-4,6-7H2,1-2H3,(H,16,17)(H2,15,18,19)

AuxInfo 1/1/N:8,9,10,11,1,12,13,2,3,4,14,5,6,7,15,16,17,18,19,20/E:(1,2)(3,4)(6,7)(18,19)/F:m/E:m/CRV:20.6/rA:42nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;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;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;1.0929,-4.1009,0;4.1004,1.0909,0;1.5941,-3.2356,0;3.5992,.2256,0;2.0954,-2.3703,0;3.0979,-.6397,0;2.5966,-1.505,0;0,4.0104,0;1.7328,-.0038,0;.8646,-1.5025,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5255,-4.3515,0;.6602,-3.8503,0;.8423,-4.5336,0;4.5331,.8403,0;3.6678,1.3415,0;4.351,1.5235,0;2.0268,-3.4862,0;1.1615,-2.985,0;3.1665,.4762,0;4.0318,-.025,0;2.528,-2.6209,0;1.6627,-2.1197,0;2.6653,-.3891,0;3.5306,-.8903,0;3.0293,-1.7556,0;-.433,4.2604,0;.433,4.2604,0;2.1662,.2456,0;

Duplicates CHEMBL109153

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109153.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109153.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109153.sdf

Formula	C₁₄H₂₂N₂O₃S
MW	298.4
InChIKey	SCUDQBURHGYCCZ-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	-127.92666
PM7_Total_Energy_ev	-3452.60951
PM7_Electronic_Energy_ev	-24295.4917
PM7_Dipole_Debye	3.90902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	333.66
PM7_COSMO_Volue_cubic_ang	363.65
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.701
PM7_Global_Hardness_ev	4.3505
PM7_Global_Softness_ev	0.22985863693828296
PM7_Chemical_Potential_ev	-4.8835
PM7_Electronigativity_ev	4.8835
PM7_Back_Donation_Energy_ev	-1.087625
PM7_Electrophilicity_ev	2.7409001551545797
OPENEYE_Name	2-propyl-~{N}-(3-sulfamoylphenyl)pentanamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)NC(=O)C(CCC)CCC
Canonical_SMILES	CCCC(C(=O)Nc1cccc(c1)S(=O)(=O)N)CCC
InChI	1/C14H22N2O3S/c1-3-6-11(7-4-2)14(17)16-12-8-5-9-13(10-12)20(15,18)19/h5,8-11H,3-4,6-7H2,1-2H3,(H,16,17)(H2,15,18,19)/f/h16H,15H2
InChI_3D	1S/C14H22N2O3S/c1-3-6-11(7-4-2)14(17)16-12-8-5-9-13(10-12)20(15,18)19/h5,8-11H,3-4,6-7H2,1-2H3,(H,16,17)(H2,15,18,19)
AuxInfo	1/1/N:8,9,10,11,1,12,13,2,3,4,14,5,6,7,15,16,17,18,19,20/E:(1,2)(3,4)(6,7)(18,19)/F:m/E:m/CRV:20.6/rA:42nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;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;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;1.0929,-4.1009,0;4.1004,1.0909,0;1.5941,-3.2356,0;3.5992,.2256,0;2.0954,-2.3703,0;3.0979,-.6397,0;2.5966,-1.505,0;0,4.0104,0;1.7328,-.0038,0;.8646,-1.5025,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5255,-4.3515,0;.6602,-3.8503,0;.8423,-4.5336,0;4.5331,.8403,0;3.6678,1.3415,0;4.351,1.5235,0;2.0268,-3.4862,0;1.1615,-2.985,0;3.1665,.4762,0;4.0318,-.025,0;2.528,-2.6209,0;1.6627,-2.1197,0;2.6653,-.3891,0;3.5306,-.8903,0;3.0293,-1.7556,0;-.433,4.2604,0;.433,4.2604,0;2.1662,.2456,0;
Duplicates	CHEMBL109153
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109153.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109153.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109153.sdf