CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07616 (7092)

Formula C₁₇H₁₃FN₂O₃S

MW 344.36

InChIKey LKZZDHKJFDTYCH-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 4.478

PSA 110.69

MR 91

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.11664

PM7_Total_Energy_ev -4164.1131

PM7_Electronic_Energy_ev -27895.63969

PM7_Dipole_Debye 4.91575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 341.55

PM7_COSMO_Volue_cubic_ang 376.46

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 3.3596106961856496

OPENEYE_Name 4-[[4-(4-fluoro-3-methyl-phenyl)thiazol-2-yl]amino]-2-hydroxy-benzoic acid

SMILES c1cc(c(cc1c2csc(n2)Nc3ccc(c(c3)O)C(=O)O)C)F

Canonical_SMILES OC(=O)c1ccc(cc1O)Nc1scc(n1)c1ccc(c(c1)C)F

InChI 1/C17H13FN2O3S/c1-9-6-10(2-5-13(9)18)14-8-24-17(20-14)19-11-3-4-12(16(22)23)15(21)7-11/h2-8,21H,1H3,(H,19,20)(H,22,23)/f/h19,22H

InChI_3D 1S/C17H13FN2O3S/c1-9-6-10(2-5-13(9)18)14-8-24-17(20-14)19-11-3-4-12(16(22)23)15(21)7-11/h2-8,21H,1H3,(H,19,20)(H,22,23)

AuxInfo 1/1/N:17,1,3,2,4,5,6,7,10,8,11,9,13,14,12,16,15,23,19,18,21,20,22,24/E:(22,23)/F:17,1,3,2,4,5,6,7,10,8,11,9,13,14,12,16,15,23,19,18,21,22,20,24/rA:37nCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;s2;s5;s3d6;s6d9;s4d10;d7s8;;s9;s10;s14d15;s11s15;d16;s12;s16;s13;s7s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s19;s21;s22;/rC:-.1807,-1.7212,0;4.704,.229,0;3.9588,.8959,0;-.7726,-2.5336,0;-1.583,-.6995,0;2.798,-.3937,0;-.3065,.9519,0;-.5889,-.8082,0;4.4951,-.7542,0;-2.1749,-1.5119,0;3.0068,.5895,0;3.541,-1.0706,0;-1.7727,-2.4331,0;;1.3131,.9519,0;5.2403,-1.4211,0;-3.1689,-1.4032,0;1.0014,0,0;2.2646,1.2597,0;5.0354,-2.3999,0;3.3332,-2.0488,0;6.1904,-1.1091,0;-2.3616,-3.2414,0;.5007,1.5426,0;.3166,-1.7734,0;5.1792,.3843,0;4.0627,1.385,0;-.5685,-2.99,0;-1.7851,-.2422,0;2.322,-.5469,0;-.7821,1.1062,0;-3.2233,-1.9002,0;-3.1146,-.9061,0;-3.666,-1.3488,0;2.3692,1.7486,0;3.7048,-2.3833,0;6.563,-1.4426,0;

Duplicates DB07616

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07616.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07616.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07616.sdf

Formula	C₁₇H₁₃FN₂O₃S
MW	344.36
InChIKey	LKZZDHKJFDTYCH-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	4.478
PSA	110.69
MR	91
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.11664
PM7_Total_Energy_ev	-4164.1131
PM7_Electronic_Energy_ev	-27895.63969
PM7_Dipole_Debye	4.91575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	341.55
PM7_COSMO_Volue_cubic_ang	376.46
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	3.3596106961856496
OPENEYE_Name	4-[[4-(4-fluoro-3-methyl-phenyl)thiazol-2-yl]amino]-2-hydroxy-benzoic acid
SMILES	c1cc(c(cc1c2csc(n2)Nc3ccc(c(c3)O)C(=O)O)C)F
Canonical_SMILES	OC(=O)c1ccc(cc1O)Nc1scc(n1)c1ccc(c(c1)C)F
InChI	1/C17H13FN2O3S/c1-9-6-10(2-5-13(9)18)14-8-24-17(20-14)19-11-3-4-12(16(22)23)15(21)7-11/h2-8,21H,1H3,(H,19,20)(H,22,23)/f/h19,22H
InChI_3D	1S/C17H13FN2O3S/c1-9-6-10(2-5-13(9)18)14-8-24-17(20-14)19-11-3-4-12(16(22)23)15(21)7-11/h2-8,21H,1H3,(H,19,20)(H,22,23)
AuxInfo	1/1/N:17,1,3,2,4,5,6,7,10,8,11,9,13,14,12,16,15,23,19,18,21,20,22,24/E:(22,23)/F:17,1,3,2,4,5,6,7,10,8,11,9,13,14,12,16,15,23,19,18,21,22,20,24/rA:37nCCCCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHH/rB:;d2;d1;;;;s1d5;s2;s5;s3d6;s6d9;s4d10;d7s8;;s9;s10;s14d15;s11s15;d16;s12;s16;s13;s7s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s19;s21;s22;/rC:-.1807,-1.7212,0;4.704,.229,0;3.9588,.8959,0;-.7726,-2.5336,0;-1.583,-.6995,0;2.798,-.3937,0;-.3065,.9519,0;-.5889,-.8082,0;4.4951,-.7542,0;-2.1749,-1.5119,0;3.0068,.5895,0;3.541,-1.0706,0;-1.7727,-2.4331,0;;1.3131,.9519,0;5.2403,-1.4211,0;-3.1689,-1.4032,0;1.0014,0,0;2.2646,1.2597,0;5.0354,-2.3999,0;3.3332,-2.0488,0;6.1904,-1.1091,0;-2.3616,-3.2414,0;.5007,1.5426,0;.3166,-1.7734,0;5.1792,.3843,0;4.0627,1.385,0;-.5685,-2.99,0;-1.7851,-.2422,0;2.322,-.5469,0;-.7821,1.1062,0;-3.2233,-1.9002,0;-3.1146,-.9061,0;-3.666,-1.3488,0;2.3692,1.7486,0;3.7048,-2.3833,0;6.563,-1.4426,0;
Duplicates	DB07616
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07616.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07616.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07616.sdf