CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07310_p0_t0 (6726)

Formula C₁₃H₁₂F₄N₂OS

MW 320.31

InChIKey KNHNFKZUNFPPQE-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 3.2532

PSA 66.76

MR 75.9267

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.54401

PM7_Total_Energy_ev -4466.11031

PM7_Electronic_Energy_ev -27644.47626

PM7_Dipole_Debye 6.62086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.949

PM7_LUMO_Energy_ev -1.661

PM7_COSMO_Area_square_ang 292.8

PM7_COSMO_Volue_cubic_ang 339.56

PM7_Electron_Affinity_ev 1.661

PM7_Ionization_Energy_ev 9.949

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -5.805

PM7_Electronigativity_ev 5.805

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 4.065881394787644

OPENEYE_Name (5~{S})-2-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]-5-methyl-5-(trifluoromethyl)thiazol-4-one

SMILES c1ccc(c(c1)C(C)NC2=NC(=O)C(S2)(C)C(F)(F)F)F

Canonical_SMILES O=C1N=C(S[C@]1(C)C(F)(F)F)N[C@H](c1ccccc1F)C

InChI 1/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1

AuxInfo 1/1/N:11,10,1,2,3,4,12,5,6,7,8,9,13,17,18,19,20,15,14,16,21/E:(15,16,17)/F:m/E:m/rA:33cCCCCCCCCCCCCCNNOFFFFSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;;s5s11;s9;s7d8;s8s12;d7;s6;s13;s13;s13;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s15;/rC:6.5456,2.6484,0;6.2434,3.6016,0;5.8755,1.9061,0;5.2611,3.8148,0;4.8931,2.1193,0;4.581,3.0747,0;;1.3131,.9519,0;-.3065,.9519,0;-1.2203,.5457,0;3.0503,.0781,0;3.7204,.8204,0;-1.1836,2.4662,0;1.0014,0,0;2.9782,1.4905,0;-.5889,-.8082,0;3.6037,3.2868,0;-2.0489,1.965,0;-.3183,2.9674,0;-1.6848,3.3315,0;.5007,1.5426,0;7.0343,2.5423,0;6.5801,3.9713,0;6.0286,1.4301,0;5.11,4.2915,0;-1.0172,.0888,0;-1.4234,1.0026,0;-1.6772,.3427,0;2.6792,.4132,0;3.4214,-.257,0;2.7152,-.293,0;4.0915,.4853,0;3.0828,1.9794,0;

Duplicates DB07310_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07310_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07310_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07310_p0_t0.sdf

Formula	C₁₃H₁₂F₄N₂OS
MW	320.31
InChIKey	KNHNFKZUNFPPQE-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	3.2532
PSA	66.76
MR	75.9267
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.54401
PM7_Total_Energy_ev	-4466.11031
PM7_Electronic_Energy_ev	-27644.47626
PM7_Dipole_Debye	6.62086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.949
PM7_LUMO_Energy_ev	-1.661
PM7_COSMO_Area_square_ang	292.8
PM7_COSMO_Volue_cubic_ang	339.56
PM7_Electron_Affinity_ev	1.661
PM7_Ionization_Energy_ev	9.949
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-5.805
PM7_Electronigativity_ev	5.805
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	4.065881394787644
OPENEYE_Name	(5~{S})-2-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]-5-methyl-5-(trifluoromethyl)thiazol-4-one
SMILES	c1ccc(c(c1)C(C)NC2=NC(=O)C(S2)(C)C(F)(F)F)F
Canonical_SMILES	O=C1N=C(S[C@]1(C)C(F)(F)F)N[C@H](c1ccccc1F)C
InChI	1/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1
AuxInfo	1/1/N:11,10,1,2,3,4,12,5,6,7,8,9,13,17,18,19,20,15,14,16,21/E:(15,16,17)/F:m/E:m/rA:33cCCCCCCCCCCCCCNNOFFFFSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;;s5s11;s9;s7d8;s8s12;d7;s6;s13;s13;s13;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s15;/rC:6.5456,2.6484,0;6.2434,3.6016,0;5.8755,1.9061,0;5.2611,3.8148,0;4.8931,2.1193,0;4.581,3.0747,0;;1.3131,.9519,0;-.3065,.9519,0;-1.2203,.5457,0;3.0503,.0781,0;3.7204,.8204,0;-1.1836,2.4662,0;1.0014,0,0;2.9782,1.4905,0;-.5889,-.8082,0;3.6037,3.2868,0;-2.0489,1.965,0;-.3183,2.9674,0;-1.6848,3.3315,0;.5007,1.5426,0;7.0343,2.5423,0;6.5801,3.9713,0;6.0286,1.4301,0;5.11,4.2915,0;-1.0172,.0888,0;-1.4234,1.0026,0;-1.6772,.3427,0;2.6792,.4132,0;3.4214,-.257,0;2.7152,-.293,0;4.0915,.4853,0;3.0828,1.9794,0;
Duplicates	DB07310_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07310_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07310_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07310_p0_t0.sdf