CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199531 (2542507)

Formula C₁₃H₁₁N₃OS₂

MW 289.37

InChIKey OHTCHAVBKCVHQH-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.2707

PSA 101.32

MR 78.2625

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.50498

PM7_Total_Energy_ev -2950.63243

PM7_Electronic_Energy_ev -19222.78145

PM7_Dipole_Debye 2.41309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.529

PM7_LUMO_Energy_ev -1.48

PM7_COSMO_Area_square_ang 291.88

PM7_COSMO_Volue_cubic_ang 321.8

PM7_Electron_Affinity_ev 1.48

PM7_Ionization_Energy_ev 8.529

PM7_Energy_Gap_ev 7.049

PM7_Global_Hardness_ev 3.5245

PM7_Global_Softness_ev 0.2837281883955171

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -0.881125

PM7_Electrophilicity_ev 3.55298911193077

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

SMILES c1ccc2c(c1)cc(n2C)C(=O)Sc3nnc(s3)C

Canonical_SMILES Cc1nnc(s1)SC(=O)c1cc2c(n1C)cccc2

InChI 1/C13H11N3OS2/c1-8-14-15-13(18-8)19-12(17)11-7-9-5-3-4-6-10(9)16(11)2/h3-7H,1-2H3

InChI_3D 1S/C13H11N3OS2/c1-8-14-15-13(18-8)19-12(17)11-7-9-5-3-4-6-10(9)16(11)2/h3-7H,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,5,9,6,7,8,11,10,14,15,16,17,18,19/rA:30nCCCCCCCCCCCCCNNNOSSHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s8;s9;;d9;d10s14;s7s8s13;d11;s9s10;s10s11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;7.3266,-.8634,0;5.7858,-.3636,0;4.2858,.5024,0;8.1367,-1.4497,0;3.0028,2.268,0;7.3237,.1382,0;6.3711,.4472,0;2.6938,1.3169,0;4.7857,1.3684,0;6.3715,-1.1747,0;4.7858,-.3636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;7.8436,-1.8547,0;8.4299,-1.0446,0;8.5418,-1.7428,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;

Duplicates CHEMBL5199531

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199531.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199531.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199531.sdf

Formula	C₁₃H₁₁N₃OS₂
MW	289.37
InChIKey	OHTCHAVBKCVHQH-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.2707
PSA	101.32
MR	78.2625
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.50498
PM7_Total_Energy_ev	-2950.63243
PM7_Electronic_Energy_ev	-19222.78145
PM7_Dipole_Debye	2.41309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.529
PM7_LUMO_Energy_ev	-1.48
PM7_COSMO_Area_square_ang	291.88
PM7_COSMO_Volue_cubic_ang	321.8
PM7_Electron_Affinity_ev	1.48
PM7_Ionization_Energy_ev	8.529
PM7_Energy_Gap_ev	7.049
PM7_Global_Hardness_ev	3.5245
PM7_Global_Softness_ev	0.2837281883955171
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-0.881125
PM7_Electrophilicity_ev	3.55298911193077
OPENEYE_Name	~{S}-(5-methyl-1,3,4-thiadiazol-2-yl) 1-methylindole-2-carbothioate
SMILES	c1ccc2c(c1)cc(n2C)C(=O)Sc3nnc(s3)C
Canonical_SMILES	Cc1nnc(s1)SC(=O)c1cc2c(n1C)cccc2
InChI	1/C13H11N3OS2/c1-8-14-15-13(18-8)19-12(17)11-7-9-5-3-4-6-10(9)16(11)2/h3-7H,1-2H3
InChI_3D	1S/C13H11N3OS2/c1-8-14-15-13(18-8)19-12(17)11-7-9-5-3-4-6-10(9)16(11)2/h3-7H,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,5,9,6,7,8,11,10,14,15,16,17,18,19/rA:30nCCCCCCCCCCCCCNNNOSSHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s8;s9;;d9;d10s14;s7s8s13;d11;s9s10;s10s11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;7.3266,-.8634,0;5.7858,-.3636,0;4.2858,.5024,0;8.1367,-1.4497,0;3.0028,2.268,0;7.3237,.1382,0;6.3711,.4472,0;2.6938,1.3169,0;4.7857,1.3684,0;6.3715,-1.1747,0;4.7858,-.3636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;7.8436,-1.8547,0;8.4299,-1.0446,0;8.5418,-1.7428,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;
Duplicates	CHEMBL5199531
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199531.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199531.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199531.sdf