CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107197 (7657)

Formula C₁₄H₁₈N₂O₃S

MW 294.37

InChIKey SDWXGFHYHUHBFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.0347

PSA 83.69

MR 79.239

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.71908

PM7_Total_Energy_ev -3395.85098

PM7_Electronic_Energy_ev -24194.94833

PM7_Dipole_Debye 2.28265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 308.91

PM7_COSMO_Volue_cubic_ang 350.4

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.8867288236697686

OPENEYE_Name 4-isopropyl-~{N},3-dimethyl-5-oxo-~{N}-(2-thienylmethyl)isoxazole-2-carboxamide

SMILES c1cc(sc1)CN(C(=O)n2c(c(c(=O)o2)C(C)C)C)C

Canonical_SMILES CN(C(=O)n1oc(=O)c(c1C)C(C)C)Cc1cccs1

InChI 1/C14H18N2O3S/c1-9(2)12-10(3)16(19-13(12)17)14(18)15(4)8-11-6-5-7-20-11/h5-7,9H,8H2,1-4H3

InChI_3D 1S/C14H18N2O3S/c1-9(2)12-10(3)16(19-13(12)17)14(18)15(4)8-11-6-5-7-20-11/h5-7,9H,8H2,1-4H3

AuxInfo 1/0/N:10,11,9,12,1,2,3,13,14,6,4,5,7,8,16,15,17,18,19,20/E:(1,2)/rA:38nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;;s6;;;;s4;s5s10s11;s6s8;s8s12s13;d7;d8;s7s15;s3s4;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:5.6903,3.8045,0;4.6888,3.8045,0;5.9968,2.8527,0;4.377,2.8527,0;;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;2.0284,-1.417,0;.2194,-1.3971,0;-1.3971,-.2194,0;1.7319,2.9075,0;3.4256,2.545,0;-.5888,-.8082,0;1.3133,.9518,0;2.4741,2.2373,0;-1.2577,1.2604,0;3.007,.5893,0;.5008,1.5426,0;5.1895,2.2619,0;5.9848,4.2086,0;4.3954,4.2094,0;6.4724,2.6984,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;-1.6915,-.6235,0;-1.8012,.075,0;-1.1027,.1847,0;1.3968,2.5364,0;2.067,3.2786,0;1.3608,3.2426,0;3.5794,2.0693,0;3.2717,3.0208,0;-.8833,-1.2124,0;

Duplicates CHEMBL107197

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107197.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107197.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107197.sdf

Formula	C₁₄H₁₈N₂O₃S
MW	294.37
InChIKey	SDWXGFHYHUHBFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.0347
PSA	83.69
MR	79.239
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.71908
PM7_Total_Energy_ev	-3395.85098
PM7_Electronic_Energy_ev	-24194.94833
PM7_Dipole_Debye	2.28265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	308.91
PM7_COSMO_Volue_cubic_ang	350.4
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.8867288236697686
OPENEYE_Name	4-isopropyl-~{N},3-dimethyl-5-oxo-~{N}-(2-thienylmethyl)isoxazole-2-carboxamide
SMILES	c1cc(sc1)CN(C(=O)n2c(c(c(=O)o2)C(C)C)C)C
Canonical_SMILES	CN(C(=O)n1oc(=O)c(c1C)C(C)C)Cc1cccs1
InChI	1/C14H18N2O3S/c1-9(2)12-10(3)16(19-13(12)17)14(18)15(4)8-11-6-5-7-20-11/h5-7,9H,8H2,1-4H3
InChI_3D	1S/C14H18N2O3S/c1-9(2)12-10(3)16(19-13(12)17)14(18)15(4)8-11-6-5-7-20-11/h5-7,9H,8H2,1-4H3
AuxInfo	1/0/N:10,11,9,12,1,2,3,13,14,6,4,5,7,8,16,15,17,18,19,20/E:(1,2)/rA:38nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;;s6;;;;s4;s5s10s11;s6s8;s8s12s13;d7;d8;s7s15;s3s4;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:5.6903,3.8045,0;4.6888,3.8045,0;5.9968,2.8527,0;4.377,2.8527,0;;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;2.0284,-1.417,0;.2194,-1.3971,0;-1.3971,-.2194,0;1.7319,2.9075,0;3.4256,2.545,0;-.5888,-.8082,0;1.3133,.9518,0;2.4741,2.2373,0;-1.2577,1.2604,0;3.007,.5893,0;.5008,1.5426,0;5.1895,2.2619,0;5.9848,4.2086,0;4.3954,4.2094,0;6.4724,2.6984,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;-1.6915,-.6235,0;-1.8012,.075,0;-1.1027,.1847,0;1.3968,2.5364,0;2.067,3.2786,0;1.3608,3.2426,0;3.5794,2.0693,0;3.2717,3.0208,0;-.8833,-1.2124,0;
Duplicates	CHEMBL107197
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107197.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107197.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107197.sdf