CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194342 (2536950)

Formula C₁₃H₁₁N₃O₂S₂

MW 305.37

InChIKey YXOPHWZKEIYEFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 3.3506

PSA 121.41

MR 79.6942

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.81513

PM7_Total_Energy_ev -3245.60977

PM7_Electronic_Energy_ev -21005.437

PM7_Dipole_Debye 3.27165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -1.555

PM7_COSMO_Area_square_ang 307.58

PM7_COSMO_Volue_cubic_ang 330.13

PM7_Electron_Affinity_ev 1.555

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 7.159

PM7_Global_Hardness_ev 3.5795

PM7_Global_Softness_ev 0.27936862690319875

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -0.894875

PM7_Electrophilicity_ev 3.6825101620338034

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

SMILES c1ccc2c(c1)cc([nH]2)C(=O)Sc3nnc(s3)OCC

Canonical_SMILES CCOc1nnc(s1)SC(=O)c1cc2c([nH]1)cccc2

InChI 1/C13H11N3O2S2/c1-2-18-12-15-16-13(20-12)19-11(17)10-7-8-5-3-4-6-9(8)14-10/h3-7,14H,2H2,1H3

InChI_3D 1S/C13H11N3O2S2/c1-2-18-12-15-16-13(20-12)19-11(17)10-7-8-5-3-4-6-9(8)14-10/h3-7,14H,2H2,1H3

AuxInfo 1/0/N:12,13,1,2,3,4,5,6,7,8,11,9,10,16,14,15,17,18,20,19/rA:31nCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s8;;s12;d9;d10s14;s7s8;d11;s9s13;s9s10;s10s11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s16;/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;7.3264,1.8685,0;5.7857,1.3685,0;4.2858,.5024,0;9.9622,1.6382,0;9.0493,2.0465,0;7.3237,.8669,0;6.3711,.5578,0;2.6938,1.3169,0;4.7858,-.3636,0;8.1365,2.4548,0;6.3713,2.1796,0;4.7857,1.3684,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;10.1663,2.0946,0;9.758,1.1817,0;10.4186,1.434,0;9.2535,2.5029,0;8.8452,1.5901,0;2.8483,1.7924,0;

Duplicates CHEMBL5194342

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194342.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194342.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194342.sdf

Formula	C₁₃H₁₁N₃O₂S₂
MW	305.37
InChIKey	YXOPHWZKEIYEFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	3.3506
PSA	121.41
MR	79.6942
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.81513
PM7_Total_Energy_ev	-3245.60977
PM7_Electronic_Energy_ev	-21005.437
PM7_Dipole_Debye	3.27165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-1.555
PM7_COSMO_Area_square_ang	307.58
PM7_COSMO_Volue_cubic_ang	330.13
PM7_Electron_Affinity_ev	1.555
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	7.159
PM7_Global_Hardness_ev	3.5795
PM7_Global_Softness_ev	0.27936862690319875
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-0.894875
PM7_Electrophilicity_ev	3.6825101620338034
OPENEYE_Name	~{S}-(5-ethoxy-1,3,4-thiadiazol-2-yl) 1~{H}-indole-2-carbothioate
SMILES	c1ccc2c(c1)cc([nH]2)C(=O)Sc3nnc(s3)OCC
Canonical_SMILES	CCOc1nnc(s1)SC(=O)c1cc2c([nH]1)cccc2
InChI	1/C13H11N3O2S2/c1-2-18-12-15-16-13(20-12)19-11(17)10-7-8-5-3-4-6-9(8)14-10/h3-7,14H,2H2,1H3
InChI_3D	1S/C13H11N3O2S2/c1-2-18-12-15-16-13(20-12)19-11(17)10-7-8-5-3-4-6-9(8)14-10/h3-7,14H,2H2,1H3
AuxInfo	1/0/N:12,13,1,2,3,4,5,6,7,8,11,9,10,16,14,15,17,18,20,19/rA:31nCCCCCCCCCCCCCNNNOOSSHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s8;;s12;d9;d10s14;s7s8;d11;s9s13;s9s10;s10s11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s16;/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;7.3264,1.8685,0;5.7857,1.3685,0;4.2858,.5024,0;9.9622,1.6382,0;9.0493,2.0465,0;7.3237,.8669,0;6.3711,.5578,0;2.6938,1.3169,0;4.7858,-.3636,0;8.1365,2.4548,0;6.3713,2.1796,0;4.7857,1.3684,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;10.1663,2.0946,0;9.758,1.1817,0;10.4186,1.434,0;9.2535,2.5029,0;8.8452,1.5901,0;2.8483,1.7924,0;
Duplicates	CHEMBL5194342
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194342.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194342.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194342.sdf