CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08352 (7943)

Formula C₁₉H₁₆FN₃OS

MW 353.41

InChIKey FQYJTHIYAQQJAB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 5.6507

PSA 79.19

MR 99.4307

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.47806

PM7_Total_Energy_ev -4044.66548

PM7_Electronic_Energy_ev -29562.25079

PM7_Dipole_Debye 5.56626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 357.37

PM7_COSMO_Volue_cubic_ang 402.12

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 2.913300210028879

OPENEYE_Name 6-[4-(2-fluorophenyl)oxazol-5-yl]-~{N}-isopropyl-1,3-benzothiazol-2-amine

SMILES c1ccc(c(c1)c2c(ocn2)c3ccc4c(c3)sc(n4)NC(C)C)F

Canonical_SMILES CC(Nc1nc2c(s1)cc(cc2)c1ocnc1c1ccccc1F)C

InChI 1/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)

AuxInfo 1/1/N:17,18,1,2,3,6,4,5,7,8,19,9,10,12,11,13,14,15,16,24,20,22,21,23,25/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;s4d7;d3;s5;d6s10;s7d11;s10;s9d14;;;;s17s18;d8s14;s11d16;s16s19;s8s15;s12;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s22;/rC:.8176,3.8987,0;.6142,4.8778,0;.0752,3.2287,0;;.868,-.4978,0;-.3413,5.1901,0;.868,1.5138,0;-3.1032,2.209,0;0,1.0058,0;-.8803,3.5409,0;1.736,-.0012,0;-1.0934,4.5232,0;1.736,1.0058,0;-1.6226,2.8709,0;-1.5181,1.8763,0;3.2858,.5023,0;3.9197,1.8684,0;5.6518,.8685,0;4.7857,1.3684,0;-2.6026,3.0766,0;2.6938,-.3125,0;4.2858,.5024,0;-2.4294,1.464,0;-2.0439,4.8339,0;2.6938,1.3169,0;1.2928,3.7434,0;.9868,5.2112,0;.179,2.7396,0;-.4327,-.2506,0;.8677,-.9978,0;-.443,5.6796,0;.868,2.0138,0;-3.6004,2.1561,0;4.1697,2.3014,0;3.6697,1.4353,0;3.4867,2.1183,0;5.9018,1.3015,0;5.4018,.4354,0;6.0848,.6185,0;5.0357,1.8014,0;4.5358,.0694,0;

Duplicates DB08352

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08352.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08352.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08352.sdf

Formula	C₁₉H₁₆FN₃OS
MW	353.41
InChIKey	FQYJTHIYAQQJAB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	5.6507
PSA	79.19
MR	99.4307
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.47806
PM7_Total_Energy_ev	-4044.66548
PM7_Electronic_Energy_ev	-29562.25079
PM7_Dipole_Debye	5.56626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	357.37
PM7_COSMO_Volue_cubic_ang	402.12
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	2.913300210028879
OPENEYE_Name	6-[4-(2-fluorophenyl)oxazol-5-yl]-~{N}-isopropyl-1,3-benzothiazol-2-amine
SMILES	c1ccc(c(c1)c2c(ocn2)c3ccc4c(c3)sc(n4)NC(C)C)F
Canonical_SMILES	CC(Nc1nc2c(s1)cc(cc2)c1ocnc1c1ccccc1F)C
InChI	1/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)
AuxInfo	1/1/N:17,18,1,2,3,6,4,5,7,8,19,9,10,12,11,13,14,15,16,24,20,22,21,23,25/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNNOFSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;s4d7;d3;s5;d6s10;s7d11;s10;s9d14;;;;s17s18;d8s14;s11d16;s16s19;s8s15;s12;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s22;/rC:.8176,3.8987,0;.6142,4.8778,0;.0752,3.2287,0;;.868,-.4978,0;-.3413,5.1901,0;.868,1.5138,0;-3.1032,2.209,0;0,1.0058,0;-.8803,3.5409,0;1.736,-.0012,0;-1.0934,4.5232,0;1.736,1.0058,0;-1.6226,2.8709,0;-1.5181,1.8763,0;3.2858,.5023,0;3.9197,1.8684,0;5.6518,.8685,0;4.7857,1.3684,0;-2.6026,3.0766,0;2.6938,-.3125,0;4.2858,.5024,0;-2.4294,1.464,0;-2.0439,4.8339,0;2.6938,1.3169,0;1.2928,3.7434,0;.9868,5.2112,0;.179,2.7396,0;-.4327,-.2506,0;.8677,-.9978,0;-.443,5.6796,0;.868,2.0138,0;-3.6004,2.1561,0;4.1697,2.3014,0;3.6697,1.4353,0;3.4867,2.1183,0;5.9018,1.3015,0;5.4018,.4354,0;6.0848,.6185,0;5.0357,1.8014,0;4.5358,.0694,0;
Duplicates	DB08352
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08352.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08352.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08352.sdf