CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197796 (2540690)

Formula C₁₅H₉N₃O₂S

MW 295.32

InChIKey WBKGICFMSLAEGI-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.7628

PSA 96.26

MR 81.4012

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.97093

PM7_Total_Energy_ev -3287.09155

PM7_Electronic_Energy_ev -21181.08451

PM7_Dipole_Debye 2.89791

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -1.469

PM7_COSMO_Area_square_ang 294.5

PM7_COSMO_Volue_cubic_ang 316.2

PM7_Electron_Affinity_ev 1.469

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.343

PM7_Global_Hardness_ev 3.6715

PM7_Global_Softness_ev 0.2723682418629988

PM7_Chemical_Potential_ev -5.1405

PM7_Electronigativity_ev 5.1405

PM7_Back_Donation_Energy_ev -0.917875

PM7_Electrophilicity_ev 3.5986300217894596

OPENEYE_Name ~{N}-(1,3-benzothiazol-5-yl)-1,2-benzoxazole-3-carboxamide

SMILES c1ccc2c(c1)c(no2)C(=O)Nc3ccc4c(c3)ncs4

Canonical_SMILES O=C(c1noc2c1cccc2)Nc1ccc2c(c1)ncs2

InChI 1/C15H9N3O2S/c19-15(14-10-3-1-2-4-12(10)20-18-14)17-9-5-6-13-11(7-9)16-8-21-13/h1-8H,(H,17,19)/f/h17H

InChI_3D 1S/C15H9N3O2S/c19-15(14-10-3-1-2-4-12(10)20-18-14)17-9-5-6-13-11(7-9)16-8-21-13/h1-8H,(H,17,19)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,11,9,10,12,13,14,15,16,18,17,19,20,21/F:m/rA:30nCCCCCCCCCCCCCCCNNNOOSHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s7;s4d7;d5s9;s6d10;s9;s14;d8s10;d14;s11s15;d15;s12s17;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;/rC:;0,1.0058,0;.868,-.4979,0;5.2734,-2.6333,0;.868,1.5137,0;5.5884,-3.5884,0;3.6214,-3.1672,0;4.0931,-5.7408,0;1.736,-.0013,0;3.9252,-4.12,0;4.2899,-2.4227,0;1.736,1.0058,0;4.9099,-4.3308,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.4203,-4.9914,0;3.2858,.5022,0;3.9809,-1.4716,0;2.3336,-2.0068,0;2.6938,1.3168,0;5.0136,-5.3325,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;5.6074,-2.2612,0;.868,2.0137,0;6.0773,-3.6931,0;3.1325,-3.0623,0;3.9884,-6.2298,0;4.3155,-1.1001,0;

Duplicates CHEMBL5197796

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197796.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197796.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197796.sdf

Formula	C₁₅H₉N₃O₂S
MW	295.32
InChIKey	WBKGICFMSLAEGI-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.7628
PSA	96.26
MR	81.4012
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.97093
PM7_Total_Energy_ev	-3287.09155
PM7_Electronic_Energy_ev	-21181.08451
PM7_Dipole_Debye	2.89791
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-1.469
PM7_COSMO_Area_square_ang	294.5
PM7_COSMO_Volue_cubic_ang	316.2
PM7_Electron_Affinity_ev	1.469
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.343
PM7_Global_Hardness_ev	3.6715
PM7_Global_Softness_ev	0.2723682418629988
PM7_Chemical_Potential_ev	-5.1405
PM7_Electronigativity_ev	5.1405
PM7_Back_Donation_Energy_ev	-0.917875
PM7_Electrophilicity_ev	3.5986300217894596
OPENEYE_Name	~{N}-(1,3-benzothiazol-5-yl)-1,2-benzoxazole-3-carboxamide
SMILES	c1ccc2c(c1)c(no2)C(=O)Nc3ccc4c(c3)ncs4
Canonical_SMILES	O=C(c1noc2c1cccc2)Nc1ccc2c(c1)ncs2
InChI	1/C15H9N3O2S/c19-15(14-10-3-1-2-4-12(10)20-18-14)17-9-5-6-13-11(7-9)16-8-21-13/h1-8H,(H,17,19)/f/h17H
InChI_3D	1S/C15H9N3O2S/c19-15(14-10-3-1-2-4-12(10)20-18-14)17-9-5-6-13-11(7-9)16-8-21-13/h1-8H,(H,17,19)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,11,9,10,12,13,14,15,16,18,17,19,20,21/F:m/rA:30nCCCCCCCCCCCCCCCNNNOOSHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s7;s4d7;d5s9;s6d10;s9;s14;d8s10;d14;s11s15;d15;s12s17;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;/rC:;0,1.0058,0;.868,-.4979,0;5.2734,-2.6333,0;.868,1.5137,0;5.5884,-3.5884,0;3.6214,-3.1672,0;4.0931,-5.7408,0;1.736,-.0013,0;3.9252,-4.12,0;4.2899,-2.4227,0;1.736,1.0058,0;4.9099,-4.3308,0;2.6938,-.3126,0;3.0028,-1.2637,0;3.4203,-4.9914,0;3.2858,.5022,0;3.9809,-1.4716,0;2.3336,-2.0068,0;2.6938,1.3168,0;5.0136,-5.3325,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;5.6074,-2.2612,0;.868,2.0137,0;6.0773,-3.6931,0;3.1325,-3.0623,0;3.9884,-6.2298,0;4.3155,-1.1001,0;
Duplicates	CHEMBL5197796
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197796.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197796.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197796.sdf