CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07489_p7 (6938)

Formula C₁₆H₁₁ClFN₃OS

MW 347.8

InChIKey WWGPTHOMFHDEEC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 5.1466

PSA 96.25

MR 90.9046

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.69065

PM7_Total_Energy_ev -3876.29111

PM7_Electronic_Energy_ev -25214.25852

PM7_Dipole_Debye 2.45288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 336.96

PM7_COSMO_Volue_cubic_ang 367.19

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 3.2441806579123678

OPENEYE_Name [4-amino-2-(3-chloroanilino)thiazol-5-yl]-(4-fluorophenyl)methanone

SMILES c1cc(cc(c1)Cl)Nc2nc(c(s2)C(=O)c3ccc(cc3)F)N

Canonical_SMILES Fc1ccc(cc1)C(=O)c1sc(nc1N)Nc1cccc(c1)Cl

InChI 1/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/f/h20H

InChI_3D 1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)

AuxInfo 1/1/N:1,7,4,2,3,5,6,8,9,12,11,10,16,13,14,15,23,21,18,19,17,20,22/E:(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNOFSClHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;;d13;;s9s13;s14d15;s14;s10s15;d16;s11;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;/rC:4.704,.229,0;-2.4181,2.5445,0;-.7211,2.9059,0;3.9588,.8959,0;-2.6274,3.5277,0;-.9305,3.8891,0;4.4951,-.7542,0;2.798,-.3937,0;-1.466,2.2386,0;3.0068,.5895,0;-1.8847,4.2049,0;3.541,-1.0706,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.0006,.5911,0;-2.093,5.183,0;.5007,1.5426,0;3.3332,-2.0488,0;5.1792,.3843,0;-2.789,2.2093,0;-.2458,2.7509,0;4.0627,1.385,0;-3.1035,3.6806,0;-.5581,4.2227,0;4.8677,-1.0877,0;2.322,-.5469,0;-.3861,-1.2653,0;-1.086,-.7553,0;2.3692,1.7486,0;

Duplicates DB07489_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07489_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07489_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07489_p7.sdf

Formula	C₁₆H₁₁ClFN₃OS
MW	347.8
InChIKey	WWGPTHOMFHDEEC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	5.1466
PSA	96.25
MR	90.9046
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.69065
PM7_Total_Energy_ev	-3876.29111
PM7_Electronic_Energy_ev	-25214.25852
PM7_Dipole_Debye	2.45288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	336.96
PM7_COSMO_Volue_cubic_ang	367.19
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	3.2441806579123678
OPENEYE_Name	[4-amino-2-(3-chloroanilino)thiazol-5-yl]-(4-fluorophenyl)methanone
SMILES	c1cc(cc(c1)Cl)Nc2nc(c(s2)C(=O)c3ccc(cc3)F)N
Canonical_SMILES	Fc1ccc(cc1)C(=O)c1sc(nc1N)Nc1cccc(c1)Cl
InChI	1/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/f/h20H
InChI_3D	1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)
AuxInfo	1/1/N:1,7,4,2,3,5,6,8,9,12,11,10,16,13,14,15,23,21,18,19,17,20,22/E:(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNOFSClHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;;d13;;s9s13;s14d15;s14;s10s15;d16;s11;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;/rC:4.704,.229,0;-2.4181,2.5445,0;-.7211,2.9059,0;3.9588,.8959,0;-2.6274,3.5277,0;-.9305,3.8891,0;4.4951,-.7542,0;2.798,-.3937,0;-1.466,2.2386,0;3.0068,.5895,0;-1.8847,4.2049,0;3.541,-1.0706,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;1.0014,0,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.0006,.5911,0;-2.093,5.183,0;.5007,1.5426,0;3.3332,-2.0488,0;5.1792,.3843,0;-2.789,2.2093,0;-.2458,2.7509,0;4.0627,1.385,0;-3.1035,3.6806,0;-.5581,4.2227,0;4.8677,-1.0877,0;2.322,-.5469,0;-.3861,-1.2653,0;-1.086,-.7553,0;2.3692,1.7486,0;
Duplicates	DB07489_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07489_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07489_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07489_p7.sdf