CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08210 (7778)

Formula C₁₄H₁₂FN₅OS₂

MW 349.4

InChIKey YUCYMQBDBXVNCE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.6556

PSA 139.37

MR 88.3026

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.71482

PM7_Total_Energy_ev -3925.92896

PM7_Electronic_Energy_ev -27155.66334

PM7_Dipole_Debye 5.53003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 332.34

PM7_COSMO_Volue_cubic_ang 374.07

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -4.7565

PM7_Electronigativity_ev 4.7565

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 2.918133915903521

OPENEYE_Name 2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-~{N}-thiazol-2-yl-benzamide

SMILES c1c(c(cc(c1Sc2nccn2C)F)N)C(=O)Nc3nccs3

Canonical_SMILES Nc1cc(F)c(cc1C(=O)Nc1nccs1)Sc1nccn1C

InChI 1/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)/f/h19H

InChI_3D 1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)

AuxInfo 1/1/N:14,3,4,5,6,1,2,7,9,8,10,13,12,11,21,18,16,15,19,17,20,22,23/F:m/rA:35nCCCCCCCCCCCCCCNNNNNOFSSHHHHHHHHHHHH/rB:;;;d3;d4;d1;d2s7;s2;s1d9;;;s7;;s3d11;s4d12;s5s11s14;s8;s12s13;d13;s9;s6s12;s10s11;s1;s2;s3;s4;s5;s6;s14;s14;s14;s18;s18;s19;/rC:3.965,.8932,0;3.5485,-1.0682,0;;8.14,2.7599,0;-.3065,.9519,0;8.4452,1.8076,0;4.7111,.2196,0;4.4991,-.7577,0;2.8023,-.3946,0;3.0068,.5895,0;1.3131,.9519,0;6.8256,1.8099,0;5.663,.526,0;.4992,2.5426,0;1.0014,0,0;7.1386,2.7614,0;.5007,1.5426,0;5.2413,-1.4278,0;5.8736,1.5036,0;6.4043,-.1452,0;1.8518,-.7051,0;7.6371,1.2181,0;2.2646,1.2597,0;4.071,1.3819,0;3.4446,-1.5573,0;-.2944,-.4041,0;8.4351,3.1636,0;-.7821,1.1062,0;8.9205,1.6526,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;5.717,-1.2739,0;5.1367,-1.9167,0;5.503,1.8392,0;

Duplicates DB08210

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08210.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08210.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08210.sdf

Formula	C₁₄H₁₂FN₅OS₂
MW	349.4
InChIKey	YUCYMQBDBXVNCE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.6556
PSA	139.37
MR	88.3026
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.71482
PM7_Total_Energy_ev	-3925.92896
PM7_Electronic_Energy_ev	-27155.66334
PM7_Dipole_Debye	5.53003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	332.34
PM7_COSMO_Volue_cubic_ang	374.07
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-4.7565
PM7_Electronigativity_ev	4.7565
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	2.918133915903521
OPENEYE_Name	2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-~{N}-thiazol-2-yl-benzamide
SMILES	c1c(c(cc(c1Sc2nccn2C)F)N)C(=O)Nc3nccs3
Canonical_SMILES	Nc1cc(F)c(cc1C(=O)Nc1nccs1)Sc1nccn1C
InChI	1/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)/f/h19H
InChI_3D	1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)
AuxInfo	1/1/N:14,3,4,5,6,1,2,7,9,8,10,13,12,11,21,18,16,15,19,17,20,22,23/F:m/rA:35nCCCCCCCCCCCCCCNNNNNOFSSHHHHHHHHHHHH/rB:;;;d3;d4;d1;d2s7;s2;s1d9;;;s7;;s3d11;s4d12;s5s11s14;s8;s12s13;d13;s9;s6s12;s10s11;s1;s2;s3;s4;s5;s6;s14;s14;s14;s18;s18;s19;/rC:3.965,.8932,0;3.5485,-1.0682,0;;8.14,2.7599,0;-.3065,.9519,0;8.4452,1.8076,0;4.7111,.2196,0;4.4991,-.7577,0;2.8023,-.3946,0;3.0068,.5895,0;1.3131,.9519,0;6.8256,1.8099,0;5.663,.526,0;.4992,2.5426,0;1.0014,0,0;7.1386,2.7614,0;.5007,1.5426,0;5.2413,-1.4278,0;5.8736,1.5036,0;6.4043,-.1452,0;1.8518,-.7051,0;7.6371,1.2181,0;2.2646,1.2597,0;4.071,1.3819,0;3.4446,-1.5573,0;-.2944,-.4041,0;8.4351,3.1636,0;-.7821,1.1062,0;8.9205,1.6526,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;5.717,-1.2739,0;5.1367,-1.9167,0;5.503,1.8392,0;
Duplicates	DB08210
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08210.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08210.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08210.sdf