CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07017_p0_t0 (6360)

Formula C₁₅H₁₉FN₂O₂S

MW 310.39

InChIKey HYVZYASDRIAOPU-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 2.4618

PSA 86.99

MR 86.5495

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.51207

PM7_Total_Energy_ev -3704.6716

PM7_Electronic_Energy_ev -26021.31648

PM7_Dipole_Debye 6.08196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 315.94

PM7_COSMO_Volue_cubic_ang 365.71

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -5.523

PM7_Electronigativity_ev 5.523

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 3.659252519193858

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

SMILES c1cc(ccc1C(C)NC2=NC(=O)C(S2)(C)C(C)(C)O)F

Canonical_SMILES C[C@@H](c1ccc(cc1)F)NC1=NC(=O)[C@](S1)(C)C(O)(C)C

InChI 1/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/f/h17H

InChI_3D 1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1

AuxInfo 1/1/N:11,12,13,10,1,2,3,4,14,5,6,7,8,15,9,20,17,16,18,19,21/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;;;;s5s11;s9s12s13;s7d8;s8s14;d7;s15;s6;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s17;s19;/rC:5.8704,1.9072,0;4.5826,3.0699,0;6.544,2.6534,0;5.2562,3.816,0;4.8931,2.1193,0;6.2403,3.6115,0;;1.3131,.9519,0;-.3065,.9519,0;-1.2203,.5457,0;3.0503,.0781,0;-.3183,2.9674,0;-1.6848,3.3315,0;3.7204,.8204,0;-1.1836,2.4662,0;1.0014,0,0;2.9782,1.4905,0;-.5889,-.8082,0;-2.0489,1.965,0;6.9104,4.3538,0;.5007,1.5426,0;6.0236,1.4313,0;4.0935,3.1738,0;7.0326,2.5473,0;5.1009,4.2913,0;-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;-.5689,3.4001,0;-.0677,2.5348,0;.1144,3.218,0;-1.2522,3.5821,0;-2.1175,3.0809,0;-1.9354,3.7642,0;4.0915,.4853,0;3.0828,1.9794,0;-2.4823,2.2144,0;

Duplicates DB07017_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07017_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07017_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07017_p0_t0.sdf

Formula	C₁₅H₁₉FN₂O₂S
MW	310.39
InChIKey	HYVZYASDRIAOPU-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	2.4618
PSA	86.99
MR	86.5495
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.51207
PM7_Total_Energy_ev	-3704.6716
PM7_Electronic_Energy_ev	-26021.31648
PM7_Dipole_Debye	6.08196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	315.94
PM7_COSMO_Volue_cubic_ang	365.71
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-5.523
PM7_Electronigativity_ev	5.523
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	3.659252519193858
OPENEYE_Name	(5~{S})-2-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]-5-(1-hydroxy-1-methyl-ethyl)-5-methyl-thiazol-4-one
SMILES	c1cc(ccc1C(C)NC2=NC(=O)C(S2)(C)C(C)(C)O)F
Canonical_SMILES	C[C@@H](c1ccc(cc1)F)NC1=NC(=O)[C@](S1)(C)C(O)(C)C
InChI	1/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/f/h17H
InChI_3D	1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1
AuxInfo	1/1/N:11,12,13,10,1,2,3,4,14,5,6,7,8,15,9,20,17,16,18,19,21/E:(2,3)(5,6)(7,8)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;;;;s5s11;s9s12s13;s7d8;s8s14;d7;s15;s6;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s17;s19;/rC:5.8704,1.9072,0;4.5826,3.0699,0;6.544,2.6534,0;5.2562,3.816,0;4.8931,2.1193,0;6.2403,3.6115,0;;1.3131,.9519,0;-.3065,.9519,0;-1.2203,.5457,0;3.0503,.0781,0;-.3183,2.9674,0;-1.6848,3.3315,0;3.7204,.8204,0;-1.1836,2.4662,0;1.0014,0,0;2.9782,1.4905,0;-.5889,-.8082,0;-2.0489,1.965,0;6.9104,4.3538,0;.5007,1.5426,0;6.0236,1.4313,0;4.0935,3.1738,0;7.0326,2.5473,0;5.1009,4.2913,0;-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;-.5689,3.4001,0;-.0677,2.5348,0;.1144,3.218,0;-1.2522,3.5821,0;-2.1175,3.0809,0;-1.9354,3.7642,0;4.0915,.4853,0;3.0828,1.9794,0;-2.4823,2.2144,0;
Duplicates	DB07017_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07017_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07017_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07017_p0_t0.sdf