CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108389 (8965)

Formula C₁₄H₂₁FN₂O₃S

MW 316.39

InChIKey PIEHBNQXHZIETI-QDYITYEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

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 2.79

logP 4.4821

PSA 97.64

MR 80.5491

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.71615

PM7_Total_Energy_ev -3904.73159

PM7_Electronic_Energy_ev -26695.59583

PM7_Dipole_Debye 4.94245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 339.25

PM7_COSMO_Volue_cubic_ang 369.63

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev -5.187

PM7_Electronigativity_ev 5.187

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 3.0939476770929164

OPENEYE_Name ~{N}-(2-fluoro-4-sulfamoyl-phenyl)-2-propyl-pentanamide

SMILES c1cc(cc(c1NC(=O)C(CCC)CCC)F)S(=O)(=O)N

Canonical_SMILES CCCC(C(=O)Nc1ccc(cc1F)S(=O)(=O)N)CCC

InChI 1/C14H21FN2O3S/c1-3-5-10(6-4-2)14(18)17-13-8-7-11(9-12(13)15)21(16,19)20/h7-10H,3-6H2,1-2H3,(H,17,18)(H2,16,19,20)/f/h17H,16H2

InChI_3D 1S/C14H21FN2O3S/c1-3-5-10(6-4-2)14(18)17-13-8-7-11(9-12(13)15)21(16,19)20/h7-10H,3-6H2,1-2H3,(H,17,18)(H2,16,19,20)

AuxInfo 1/1/N:8,9,10,11,12,13,2,1,3,14,6,5,4,7,20,15,16,17,18,19,21/E:(1,2)(3,4)(5,6)(19,20)/F:m/E:m/CRV:21.6/rA:42nCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s8;s9;s10;s11;s7s12s13;;s4s7;d7;;;s5;s6s15d18d19;s1;s2;s3;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;.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;1.7328,-.0038,0;0,3.0104,0;-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 CHEMBL108389

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108389.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108389.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108389.sdf

Formula	C₁₄H₂₁FN₂O₃S
MW	316.39
InChIKey	PIEHBNQXHZIETI-QDYITYEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
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	2.79
logP	4.4821
PSA	97.64
MR	80.5491
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.71615
PM7_Total_Energy_ev	-3904.73159
PM7_Electronic_Energy_ev	-26695.59583
PM7_Dipole_Debye	4.94245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	339.25
PM7_COSMO_Volue_cubic_ang	369.63
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	-5.187
PM7_Electronigativity_ev	5.187
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	3.0939476770929164
OPENEYE_Name	~{N}-(2-fluoro-4-sulfamoyl-phenyl)-2-propyl-pentanamide
SMILES	c1cc(cc(c1NC(=O)C(CCC)CCC)F)S(=O)(=O)N
Canonical_SMILES	CCCC(C(=O)Nc1ccc(cc1F)S(=O)(=O)N)CCC
InChI	1/C14H21FN2O3S/c1-3-5-10(6-4-2)14(18)17-13-8-7-11(9-12(13)15)21(16,19)20/h7-10H,3-6H2,1-2H3,(H,17,18)(H2,16,19,20)/f/h17H,16H2
InChI_3D	1S/C14H21FN2O3S/c1-3-5-10(6-4-2)14(18)17-13-8-7-11(9-12(13)15)21(16,19)20/h7-10H,3-6H2,1-2H3,(H,17,18)(H2,16,19,20)
AuxInfo	1/1/N:8,9,10,11,12,13,2,1,3,14,6,5,4,7,20,15,16,17,18,19,21/E:(1,2)(3,4)(5,6)(19,20)/F:m/E:m/CRV:21.6/rA:42nCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;s8;s9;s10;s11;s7s12s13;;s4s7;d7;;;s5;s6s15d18d19;s1;s2;s3;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;.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;1.7328,-.0038,0;0,3.0104,0;-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	CHEMBL108389
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108389.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108389.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108389.sdf