CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186708 (2528580)

Formula C₁₈H₁₁NO₂S₂

MW 337.41

InChIKey FDKWZOZDJIADAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 5.4888

PSA 96.64

MR 93.9515

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.80364

PM7_Total_Energy_ev -3487.4726

PM7_Electronic_Energy_ev -24975.16754

PM7_Dipole_Debye 5.61411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 325.06

PM7_COSMO_Volue_cubic_ang 365.81

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -5.091

PM7_Electronigativity_ev 5.091

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 3.369511310452418

OPENEYE_Name ~{S}-(1,3-benzothiazol-2-yl) 5-phenylfuran-2-carbothioate

SMILES c1ccc(cc1)c2ccc(o2)C(=O)Sc3nc4ccccc4s3

Canonical_SMILES O=C(c1ccc(o1)c1ccccc1)Sc1nc2c(s1)cccc2

InChI 1/C18H11NO2S2/c20-17(23-18-19-13-8-4-5-9-16(13)22-18)15-11-10-14(21-15)12-6-2-1-3-7-12/h1-11H

InChI_3D 1S/C18H11NO2S2/c20-17(23-18-19-13-8-4-5-9-16(13)22-18)15-11-10-14(21-15)12-6-2-1-3-7-12/h1-11H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14,18,17,19,20,21,22,23/E:(2,3)(6,7)/rA:34nCCCCCCCCCCCCCCCCCCNOOSSHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;s10;d6s7;d8;d9s13;d10s12;d11;;s16;s13d17;d18;s15s16;s14s17;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:9.7658,-.8947,0;8.8541,-1.3058,0;9.8713,.0997,0;;0,1.0058,0;8.0398,-.7165,0;9.057,.689,0;.868,-.4978,0;.868,1.5138,0;7.3282,1.8701,0;6.3752,2.1782,0;8.1371,.2839,0;1.736,-.0012,0;1.736,1.0058,0;7.327,.8702,0;5.7857,1.3685,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;4.2857,2.2344,0;6.3771,.5564,0;2.6938,1.3169,0;4.2858,.5024,0;10.1708,-1.1879,0;8.8035,-1.8033,0;10.328,.3033,0;-.4327,-.2506,0;-.4337,1.2545,0;7.584,-.9221,0;9.1098,1.1862,0;.8677,-.9978,0;.868,2.0138,0;7.7326,2.1641,0;6.2206,2.6537,0;

Duplicates CHEMBL5186708

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186708.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186708.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186708.sdf

Formula	C₁₈H₁₁NO₂S₂
MW	337.41
InChIKey	FDKWZOZDJIADAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	5.4888
PSA	96.64
MR	93.9515
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.80364
PM7_Total_Energy_ev	-3487.4726
PM7_Electronic_Energy_ev	-24975.16754
PM7_Dipole_Debye	5.61411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	325.06
PM7_COSMO_Volue_cubic_ang	365.81
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-5.091
PM7_Electronigativity_ev	5.091
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	3.369511310452418
OPENEYE_Name	~{S}-(1,3-benzothiazol-2-yl) 5-phenylfuran-2-carbothioate
SMILES	c1ccc(cc1)c2ccc(o2)C(=O)Sc3nc4ccccc4s3
Canonical_SMILES	O=C(c1ccc(o1)c1ccccc1)Sc1nc2c(s1)cccc2
InChI	1/C18H11NO2S2/c20-17(23-18-19-13-8-4-5-9-16(13)22-18)15-11-10-14(21-15)12-6-2-1-3-7-12/h1-11H
InChI_3D	1S/C18H11NO2S2/c20-17(23-18-19-13-8-4-5-9-16(13)22-18)15-11-10-14(21-15)12-6-2-1-3-7-12/h1-11H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,15,16,14,18,17,19,20,21,22,23/E:(2,3)(6,7)/rA:34nCCCCCCCCCCCCCCCCCCNOOSSHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;s10;d6s7;d8;d9s13;d10s12;d11;;s16;s13d17;d18;s15s16;s14s17;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:9.7658,-.8947,0;8.8541,-1.3058,0;9.8713,.0997,0;;0,1.0058,0;8.0398,-.7165,0;9.057,.689,0;.868,-.4978,0;.868,1.5138,0;7.3282,1.8701,0;6.3752,2.1782,0;8.1371,.2839,0;1.736,-.0012,0;1.736,1.0058,0;7.327,.8702,0;5.7857,1.3685,0;3.2858,.5023,0;4.7857,1.3684,0;2.6938,-.3125,0;4.2857,2.2344,0;6.3771,.5564,0;2.6938,1.3169,0;4.2858,.5024,0;10.1708,-1.1879,0;8.8035,-1.8033,0;10.328,.3033,0;-.4327,-.2506,0;-.4337,1.2545,0;7.584,-.9221,0;9.1098,1.1862,0;.8677,-.9978,0;.868,2.0138,0;7.7326,2.1641,0;6.2206,2.6537,0;
Duplicates	CHEMBL5186708
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186708.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186708.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186708.sdf