CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191017 (2533286)

Formula C₁₄H₁₀N₂OS₂

MW 286.37

InChIKey ZAKSIAKFNDBWPL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 3.9322

PSA 96.39

MR 79.0105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.31342

PM7_Total_Energy_ev -2873.97677

PM7_Electronic_Energy_ev -18284.78093

PM7_Dipole_Debye 1.5926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -1.489

PM7_COSMO_Area_square_ang 290.68

PM7_COSMO_Volue_cubic_ang 317.38

PM7_Electron_Affinity_ev 1.489

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -5.204

PM7_Electronigativity_ev 5.204

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 3.6449012113055184

OPENEYE_Name ~{S}-(5-methyl-1,3,4-thiadiazol-2-yl) naphthalene-2-carbothioate

SMILES c1ccc2cc(ccc2c1)C(=O)Sc3nnc(s3)C

Canonical_SMILES Cc1nnc(s1)SC(=O)c1ccc2c(c1)cccc2

InChI 1/C14H10N2OS2/c1-9-15-16-14(18-9)19-13(17)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3

InChI_3D 1S/C14H10N2OS2/c1-9-15-16-14(18-9)19-13(17)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,6,7,11,8,9,10,13,12,15,16,17,18,19/rA:29nCCCCCCCCCCCCCCNNOSSHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s10;s11;d11;d12s15;d13;s11s12;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;/rC:-7.3385,1.8543,0;-6.5913,2.5273,0;-7.1276,.8762,0;-5.6331,2.2223,0;-5.9667,-.4144,0;-5.0115,-.7262,0;-4.4739,.9336,0;-6.176,.5635,0;-5.4296,1.2375,0;-4.265,-.0522,0;;-1.6198,0,0;-3.3139,-.3608,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.1055,-1.3389,0;-.8125,.5908,0;-2.571,.3086,0;-7.8143,2.008,0;-6.6967,3.0161,0;-7.4992,.5417,0;-5.2616,2.5569,0;-6.3383,-.7489,0;-4.9075,-1.2153,0;-4.1033,1.2692,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;

Duplicates CHEMBL5191017

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191017.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191017.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191017.sdf

Formula	C₁₄H₁₀N₂OS₂
MW	286.37
InChIKey	ZAKSIAKFNDBWPL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	3.9322
PSA	96.39
MR	79.0105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.31342
PM7_Total_Energy_ev	-2873.97677
PM7_Electronic_Energy_ev	-18284.78093
PM7_Dipole_Debye	1.5926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-1.489
PM7_COSMO_Area_square_ang	290.68
PM7_COSMO_Volue_cubic_ang	317.38
PM7_Electron_Affinity_ev	1.489
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-5.204
PM7_Electronigativity_ev	5.204
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	3.6449012113055184
OPENEYE_Name	~{S}-(5-methyl-1,3,4-thiadiazol-2-yl) naphthalene-2-carbothioate
SMILES	c1ccc2cc(ccc2c1)C(=O)Sc3nnc(s3)C
Canonical_SMILES	Cc1nnc(s1)SC(=O)c1ccc2c(c1)cccc2
InChI	1/C14H10N2OS2/c1-9-15-16-14(18-9)19-13(17)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3
InChI_3D	1S/C14H10N2OS2/c1-9-15-16-14(18-9)19-13(17)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,6,7,11,8,9,10,13,12,15,16,17,18,19/rA:29nCCCCCCCCCCCCCCNNOSSHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;s10;s11;d11;d12s15;d13;s11s12;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;/rC:-7.3385,1.8543,0;-6.5913,2.5273,0;-7.1276,.8762,0;-5.6331,2.2223,0;-5.9667,-.4144,0;-5.0115,-.7262,0;-4.4739,.9336,0;-6.176,.5635,0;-5.4296,1.2375,0;-4.265,-.0522,0;;-1.6198,0,0;-3.3139,-.3608,0;.9515,.3077,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.1055,-1.3389,0;-.8125,.5908,0;-2.571,.3086,0;-7.8143,2.008,0;-6.6967,3.0161,0;-7.4992,.5417,0;-5.2616,2.5569,0;-6.3383,-.7489,0;-4.9075,-1.2153,0;-4.1033,1.2692,0;1.1053,-.1681,0;.7976,.7834,0;1.4272,.4615,0;
Duplicates	CHEMBL5191017
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191017.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191017.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191017.sdf