CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189565 (2531655)

Formula C₁₂H₉N₃OS₂

MW 275.34

InChIKey KNDLPUFRZOTZBI-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 76.92473

PM7_Total_Energy_ev -2800.92801

PM7_Electronic_Energy_ev -17421.83073

PM7_Dipole_Debye 1.83979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.758

PM7_LUMO_Energy_ev -1.381

PM7_COSMO_Area_square_ang 274.23

PM7_COSMO_Volue_cubic_ang 298.57

PM7_Electron_Affinity_ev 1.381

PM7_Ionization_Energy_ev 8.758

PM7_Energy_Gap_ev 7.377

PM7_Global_Hardness_ev 3.6885

PM7_Global_Softness_ev 0.27111291853056796

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -0.922125

PM7_Electrophilicity_ev 3.483777992408838

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

SMILES c1cc(c2cc[nH]c2c1)C(=O)Sc3nnc(s3)C

Canonical_SMILES Cc1nnc(s1)SC(=O)c1cccc2c1cc[nH]2

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

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

AuxInfo 1/0/N:12,1,2,3,4,5,9,6,7,8,11,10,15,13,14,16,17,18/rA:27nCCCCCCCCCCCCNNNOSSHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;;;s7;s9;d9;d10s13;s5s8;d11;s9s10;s10s11;s1;s2;s3;s4;s5;s12;s12;s12;s15;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;-.5,-4.5378,0;.0007,-2.9973,0;.8675,-1.4978,0;-1.0868,-5.3476,0;.5015,-4.5355,0;.8111,-3.5831,0;2.6938,1.3169,0;1.7332,-1.9983,0;-.8107,-3.5825,0;.0012,-1.9973,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-1.4917,-5.0542,0;-.6819,-5.641,0;-1.3802,-5.7525,0;2.8483,1.7924,0;

Duplicates CHEMBL5189565

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189565.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189565.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189565.sdf

Formula	C₁₂H₉N₃OS₂
MW	275.34
InChIKey	KNDLPUFRZOTZBI-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	76.92473
PM7_Total_Energy_ev	-2800.92801
PM7_Electronic_Energy_ev	-17421.83073
PM7_Dipole_Debye	1.83979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.758
PM7_LUMO_Energy_ev	-1.381
PM7_COSMO_Area_square_ang	274.23
PM7_COSMO_Volue_cubic_ang	298.57
PM7_Electron_Affinity_ev	1.381
PM7_Ionization_Energy_ev	8.758
PM7_Energy_Gap_ev	7.377
PM7_Global_Hardness_ev	3.6885
PM7_Global_Softness_ev	0.27111291853056796
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-0.922125
PM7_Electrophilicity_ev	3.483777992408838
OPENEYE_Name	~{S}-(5-methyl-1,3,4-thiadiazol-2-yl) 1~{H}-indole-4-carbothioate
SMILES	c1cc(c2cc[nH]c2c1)C(=O)Sc3nnc(s3)C
Canonical_SMILES	Cc1nnc(s1)SC(=O)c1cccc2c1cc[nH]2
InChI	1/C12H9N3OS2/c1-7-14-15-12(17-7)18-11(16)9-3-2-4-10-8(9)5-6-13-10/h2-6,13H,1H3
InChI_3D	1S/C12H9N3OS2/c1-7-14-15-12(17-7)18-11(16)9-3-2-4-10-8(9)5-6-13-10/h2-6,13H,1H3
AuxInfo	1/0/N:12,1,2,3,4,5,9,6,7,8,11,10,15,13,14,16,17,18/rA:27nCCCCCCCCCCCCNNNOSSHHHHHHHHH/rB:d1;s1;;d4;s4;s2d6;d3s6;;;s7;s9;d9;d10s13;s5s8;d11;s9s10;s10s11;s1;s2;s3;s4;s5;s12;s12;s12;s15;/rC:0,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;-.5,-4.5378,0;.0007,-2.9973,0;.8675,-1.4978,0;-1.0868,-5.3476,0;.5015,-4.5355,0;.8111,-3.5831,0;2.6938,1.3169,0;1.7332,-1.9983,0;-.8107,-3.5825,0;.0012,-1.9973,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;-1.4917,-5.0542,0;-.6819,-5.641,0;-1.3802,-5.7525,0;2.8483,1.7924,0;
Duplicates	CHEMBL5189565
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189565.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189565.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189565.sdf