CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103660_t0 (3765)

Formula C₉H₉ClN₆S

MW 268.72

InChIKey SMMDNVFDOLPVMP-QUEJPTBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 1.9206

PSA 120.78

MR 70.3504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.05055

PM7_Total_Energy_ev -2785.79387

PM7_Electronic_Energy_ev -16848.2549

PM7_Dipole_Debye 3.45372

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 271.15

PM7_COSMO_Volue_cubic_ang 281.89

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 3.381137570268582

OPENEYE_Name (1~{Z})-5-amino-3-(5-chloro-2-pyridyl)-~{N}-methyl-1,2,4-triazole-1-carboximidothioic acid

SMILES c1cc(ncc1Cl)c2nc(n(n2)C(=NC)S)N

Canonical_SMILES C/N=C(/n1nc(nc1N)c1ccc(cn1)Cl)S

InChI 1/C9H9ClN6S/c1-12-9(17)16-8(11)14-7(15-16)6-3-2-5(10)4-13-6/h2-4H,1H3,(H,12,17)(H2,11,14,15)/f/h17H,11H2

InChI_3D 1S/C9H9ClN6S/c1-12-9(17)16-8(11)14-7(15-16)6-3-2-5(10)4-13-6/h2-4H,1H3,(H,12,17)(H2,11,14,15)

AuxInfo 1/1/N:9,1,2,3,4,5,6,7,8,17,15,13,10,11,12,14,16/F:m/rA:26nCCCCCCCCCNNNNNNSClHHHHHHHHH/rB:d1;;s1d3;s2;s5;;;;s3d5;s6d7;d6;w8s9;s7s8s12;s7;s8;s4;s1;s2;s3;s9;s9;s9;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;-3.3184,2.3311,0;-3.2368,4.1124,0;-4.6438,5.1225,0;0,2.0104,0;-2.6482,1.589,0;-1.8414,2.996,0;-4.2319,4.2113,0;-2.8248,3.2012,0;-4.3125,2.222,0;-2.6536,4.9248,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.1882,5.3285,0;-5.0994,4.9166,0;-4.8498,5.5781,0;-4.5137,1.7643,0;-4.6082,2.6252,0;-2.8596,5.3804,0;

Duplicates CHEMBL103660_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103660_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103660_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103660_t0.sdf

Formula	C₉H₉ClN₆S
MW	268.72
InChIKey	SMMDNVFDOLPVMP-QUEJPTBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	1.9206
PSA	120.78
MR	70.3504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.05055
PM7_Total_Energy_ev	-2785.79387
PM7_Electronic_Energy_ev	-16848.2549
PM7_Dipole_Debye	3.45372
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	271.15
PM7_COSMO_Volue_cubic_ang	281.89
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	3.381137570268582
OPENEYE_Name	(1~{Z})-5-amino-3-(5-chloro-2-pyridyl)-~{N}-methyl-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1cc(ncc1Cl)c2nc(n(n2)C(=NC)S)N
Canonical_SMILES	C/N=C(/n1nc(nc1N)c1ccc(cn1)Cl)S
InChI	1/C9H9ClN6S/c1-12-9(17)16-8(11)14-7(15-16)6-3-2-5(10)4-13-6/h2-4H,1H3,(H,12,17)(H2,11,14,15)/f/h17H,11H2
InChI_3D	1S/C9H9ClN6S/c1-12-9(17)16-8(11)14-7(15-16)6-3-2-5(10)4-13-6/h2-4H,1H3,(H,12,17)(H2,11,14,15)
AuxInfo	1/1/N:9,1,2,3,4,5,6,7,8,17,15,13,10,11,12,14,16/F:m/rA:26nCCCCCCCCCNNNNNNSClHHHHHHHHH/rB:d1;;s1d3;s2;s5;;;;s3d5;s6d7;d6;w8s9;s7s8s12;s7;s8;s4;s1;s2;s3;s9;s9;s9;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;-3.3184,2.3311,0;-3.2368,4.1124,0;-4.6438,5.1225,0;0,2.0104,0;-2.6482,1.589,0;-1.8414,2.996,0;-4.2319,4.2113,0;-2.8248,3.2012,0;-4.3125,2.222,0;-2.6536,4.9248,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.1882,5.3285,0;-5.0994,4.9166,0;-4.8498,5.5781,0;-4.5137,1.7643,0;-4.6082,2.6252,0;-2.8596,5.3804,0;
Duplicates	CHEMBL103660_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103660_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103660_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103660_t0.sdf