CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192027 (2534383)

Formula C₁₄H₁₁N₃OS₂

MW 301.38

InChIKey NZEPNXZTEBTIET-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 4

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 4.04

logP 3.7741

PSA 112.18

MR 81.2912

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.02366

PM7_Total_Energy_ev -3073.57372

PM7_Electronic_Energy_ev -20421.65119

PM7_Dipole_Debye 2.97459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -1.596

PM7_COSMO_Area_square_ang 304.44

PM7_COSMO_Volue_cubic_ang 336.55

PM7_Electron_Affinity_ev 1.596

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 3.7902183783783783

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

SMILES c1ccc(cc1)c2ccc([nH]2)C(=O)Sc3nnc(s3)C

Canonical_SMILES Cc1nnc(s1)SC(=O)c1ccc([nH]1)c1ccccc1

InChI 1/C14H11N3OS2/c1-9-16-17-14(19-9)20-13(18)12-8-7-11(15-12)10-5-3-2-4-6-10/h2-8,15H,1H3

InChI_3D 1S/C14H11N3OS2/c1-9-16-17-14(19-9)20-13(18)12-8-7-11(15-12)10-5-3-2-4-6-10/h2-8,15H,1H3

AuxInfo 1/0/N:14,1,2,3,4,5,6,7,11,8,9,10,13,12,17,15,16,18,19,20/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCCCCNNNOSSHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6s8;d7;;;s10;s11;d11;d12s15;s9s10;d13;s11s12;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;1.0015,0,0;-1.2577,1.2604,0;-.3065,.9518,0;1.3133,.9518,0;4.7377,3.4947,0;3.4256,2.545,0;2.2648,1.2595,0;5.3281,4.3019,0;5.0432,2.5409,0;4.2319,1.9537,0;.5008,1.5426,0;3.007,.5893,0;3.7331,3.497,0;2.4741,2.2373,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;1.2949,-.4049,0;4.9246,4.5971,0;5.7317,4.0067,0;5.6233,4.7054,0;.5,2.0426,0;

Duplicates CHEMBL5192027

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192027.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192027.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192027.sdf

Formula	C₁₄H₁₁N₃OS₂
MW	301.38
InChIKey	NZEPNXZTEBTIET-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	4
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	4.04
logP	3.7741
PSA	112.18
MR	81.2912
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.02366
PM7_Total_Energy_ev	-3073.57372
PM7_Electronic_Energy_ev	-20421.65119
PM7_Dipole_Debye	2.97459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-1.596
PM7_COSMO_Area_square_ang	304.44
PM7_COSMO_Volue_cubic_ang	336.55
PM7_Electron_Affinity_ev	1.596
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	3.7902183783783783
OPENEYE_Name	~{S}-(5-methyl-1,3,4-thiadiazol-2-yl) 5-phenyl-1~{H}-pyrrole-2-carbothioate
SMILES	c1ccc(cc1)c2ccc([nH]2)C(=O)Sc3nnc(s3)C
Canonical_SMILES	Cc1nnc(s1)SC(=O)c1ccc([nH]1)c1ccccc1
InChI	1/C14H11N3OS2/c1-9-16-17-14(19-9)20-13(18)12-8-7-11(15-12)10-5-3-2-4-6-10/h2-8,15H,1H3
InChI_3D	1S/C14H11N3OS2/c1-9-16-17-14(19-9)20-13(18)12-8-7-11(15-12)10-5-3-2-4-6-10/h2-8,15H,1H3
AuxInfo	1/0/N:14,1,2,3,4,5,6,7,11,8,9,10,13,12,17,15,16,18,19,20/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCCCCNNNOSSHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6s8;d7;;;s10;s11;d11;d12s15;s9s10;d13;s11s12;s12s13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;1.0015,0,0;-1.2577,1.2604,0;-.3065,.9518,0;1.3133,.9518,0;4.7377,3.4947,0;3.4256,2.545,0;2.2648,1.2595,0;5.3281,4.3019,0;5.0432,2.5409,0;4.2319,1.9537,0;.5008,1.5426,0;3.007,.5893,0;3.7331,3.497,0;2.4741,2.2373,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;1.2949,-.4049,0;4.9246,4.5971,0;5.7317,4.0067,0;5.6233,4.7054,0;.5,2.0426,0;
Duplicates	CHEMBL5192027
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192027.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192027.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192027.sdf