CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188939 (2530951)

Formula C₁₂H₉N₃OS₂

MW 275.34

InChIKey GMLYZJOMQIAZCF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.2603

PSA 112.18

MR 73.3612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.42218

PM7_Total_Energy_ev -2800.91476

PM7_Electronic_Energy_ev -17320.21029

PM7_Dipole_Debye 2.99399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -1.454

PM7_COSMO_Area_square_ang 277.08

PM7_COSMO_Volue_cubic_ang 299.29

PM7_Electron_Affinity_ev 1.454

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -5.099

PM7_Electronigativity_ev 5.099

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 3.56650219478738

OPENEYE_Name ~{S}-(5-methyl-1,3,4-thiadiazol-2-yl) 1~{H}-indole-6-carbothioate

SMILES c1cc(cc2c1cc[nH]2)C(=O)Sc3nnc(s3)C

Canonical_SMILES Cc1nnc(s1)SC(=O)c1ccc2c(c1)[nH]cc2

InChI 1/C12H9N3OS2/c1-7-14-15-12(17-7)18-11(16)9-3-2-8-4-5-13-10(8)6-9/h2-6,13H,1H3

InChI_3D 1S/C12H9N3OS2/c1-7-14-15-12(17-7)18-11(16)9-3-2-8-4-5-13-10(8)6-9/h2-6,13H,1H3

AuxInfo 1/0/N:12,1,2,3,5,4,9,6,7,8,11,10,15,13,14,16,17,18/rA:27nCCCCCCCCCCCCNNNOSSHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;;s7;s9;d9;d10s13;s5s8;d11;s9s10;s10s11;s1;s2;s3;s4;s5;s12;s12;s12;s15;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-2.8259,4.2008,0;-1.738,3.0007,0;-.8675,1.5032,0;-3.2369,5.1124,0;-3.3216,3.3305,0;-2.649,2.5885,0;2.6938,1.3169,0;-1.732,1.0007,0;-1.8424,3.9956,0;-.8705,2.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-2.7811,5.3179,0;-3.6927,4.9068,0;-3.4425,5.5682,0;2.8483,1.7924,0;

Duplicates CHEMBL5188939

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188939.sdf

Formula	C₁₂H₉N₃OS₂
MW	275.34
InChIKey	GMLYZJOMQIAZCF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.2603
PSA	112.18
MR	73.3612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.42218
PM7_Total_Energy_ev	-2800.91476
PM7_Electronic_Energy_ev	-17320.21029
PM7_Dipole_Debye	2.99399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-1.454
PM7_COSMO_Area_square_ang	277.08
PM7_COSMO_Volue_cubic_ang	299.29
PM7_Electron_Affinity_ev	1.454
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-5.099
PM7_Electronigativity_ev	5.099
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	3.56650219478738
OPENEYE_Name	~{S}-(5-methyl-1,3,4-thiadiazol-2-yl) 1~{H}-indole-6-carbothioate
SMILES	c1cc(cc2c1cc[nH]2)C(=O)Sc3nnc(s3)C
Canonical_SMILES	Cc1nnc(s1)SC(=O)c1ccc2c(c1)[nH]cc2
InChI	1/C12H9N3OS2/c1-7-14-15-12(17-7)18-11(16)9-3-2-8-4-5-13-10(8)6-9/h2-6,13H,1H3
InChI_3D	1S/C12H9N3OS2/c1-7-14-15-12(17-7)18-11(16)9-3-2-8-4-5-13-10(8)6-9/h2-6,13H,1H3
AuxInfo	1/0/N:12,1,2,3,5,4,9,6,7,8,11,10,15,13,14,16,17,18/rA:27nCCCCCCCCCCCCNNNOSSHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;;s7;s9;d9;d10s13;s5s8;d11;s9s10;s10s11;s1;s2;s3;s4;s5;s12;s12;s12;s15;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-2.8259,4.2008,0;-1.738,3.0007,0;-.8675,1.5032,0;-3.2369,5.1124,0;-3.3216,3.3305,0;-2.649,2.5885,0;2.6938,1.3169,0;-1.732,1.0007,0;-1.8424,3.9956,0;-.8705,2.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-2.7811,5.3179,0;-3.6927,4.9068,0;-3.4425,5.5682,0;2.8483,1.7924,0;
Duplicates	CHEMBL5188939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188939.sdf