CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199191 (2542143)

Formula C₁₂H₉N₃OS₂

MW 275.34

InChIKey JIHLPCBXKMIEDG-UHFFFAOYNA-N

Entry_Date 2023-10-01

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 3.91

logP 3.2603

PSA 112.18

MR 73.3612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.45582

PM7_Total_Energy_ev -2801.00323

PM7_Electronic_Energy_ev -17568.51184

PM7_Dipole_Debye 3.02428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -1.486

PM7_COSMO_Area_square_ang 273.68

PM7_COSMO_Volue_cubic_ang 296.77

PM7_Electron_Affinity_ev 1.486

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 3.6032867535512345

OPENEYE_Name ~{S}-(5-methyl-1,3,4-thiadiazol-2-yl) 1~{H}-indole-7-carbothioate

SMILES c1cc2cc[nH]c2c(c1)C(=O)Sc3nnc(s3)C

Canonical_SMILES Cc1nnc(s1)SC(=O)c1cccc2c1[nH]cc2

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

InChI_3D 1S/C12H9N3OS2/c1-7-14-15-12(17-7)18-11(16)9-4-2-3-8-5-6-13-10(8)9/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;s2s4;d3;d6s7;;;s7;s9;d9;d10s13;s5s8;d11;s9s10;s10s11;s1;s2;s3;s4;s5;s12;s12;s12;s15;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;-.4979,5.5545,0;.002,4.0138,0;.868,2.5138,0;-1.0843,6.3646,0;.5036,5.5517,0;.8127,4.5991,0;2.6938,1.3169,0;1.734,3.0138,0;-.8091,4.5994,0;.002,3.0138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;3.7858,.5023,0;-1.4893,6.0715,0;-.6792,6.6578,0;-1.3774,6.7697,0;2.8483,1.7924,0;

Duplicates CHEMBL5199191

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199191.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199191.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199191.sdf

Formula	C₁₂H₉N₃OS₂
MW	275.34
InChIKey	JIHLPCBXKMIEDG-UHFFFAOYNA-N
Entry_Date	2023-10-01
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	3.91
logP	3.2603
PSA	112.18
MR	73.3612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.45582
PM7_Total_Energy_ev	-2801.00323
PM7_Electronic_Energy_ev	-17568.51184
PM7_Dipole_Debye	3.02428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-1.486
PM7_COSMO_Area_square_ang	273.68
PM7_COSMO_Volue_cubic_ang	296.77
PM7_Electron_Affinity_ev	1.486
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	3.6032867535512345
OPENEYE_Name	~{S}-(5-methyl-1,3,4-thiadiazol-2-yl) 1~{H}-indole-7-carbothioate
SMILES	c1cc2cc[nH]c2c(c1)C(=O)Sc3nnc(s3)C
Canonical_SMILES	Cc1nnc(s1)SC(=O)c1cccc2c1[nH]cc2
InChI	1/C12H9N3OS2/c1-7-14-15-12(17-7)18-11(16)9-4-2-3-8-5-6-13-10(8)9/h2-6,13H,1H3
InChI_3D	1S/C12H9N3OS2/c1-7-14-15-12(17-7)18-11(16)9-4-2-3-8-5-6-13-10(8)9/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;s2s4;d3;d6s7;;;s7;s9;d9;d10s13;s5s8;d11;s9s10;s10s11;s1;s2;s3;s4;s5;s12;s12;s12;s15;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;-.4979,5.5545,0;.002,4.0138,0;.868,2.5138,0;-1.0843,6.3646,0;.5036,5.5517,0;.8127,4.5991,0;2.6938,1.3169,0;1.734,3.0138,0;-.8091,4.5994,0;.002,3.0138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;3.7858,.5023,0;-1.4893,6.0715,0;-.6792,6.6578,0;-1.3774,6.7697,0;2.8483,1.7924,0;
Duplicates	CHEMBL5199191
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199191.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199191.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199191.sdf