CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103771_t0 (3878)

Formula C₁₀H₁₀ClN₅S

MW 267.74

InChIKey PWDDJOGPFSDPEK-SXBAFPLENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 2.5256

PSA 107.89

MR 72.5554

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.90596

PM7_Total_Energy_ev -2736.33419

PM7_Electronic_Energy_ev -16764.14408

PM7_Dipole_Debye 4.22602

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 274.4

PM7_COSMO_Volue_cubic_ang 287.6

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -5.1835

PM7_Electronigativity_ev 5.1835

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 3.4153644654887505

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

SMILES c1cc(ccc1c2nc(n(n2)C(=NC)S)N)Cl

Canonical_SMILES C/N=C(/n1nc(nc1N)c1ccc(cc1)Cl)S

InChI 1/C10H10ClN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15)/f/h17H,12H2

InChI_3D 1S/C10H10ClN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15)

AuxInfo 1/1/N:10,1,2,3,4,5,6,7,8,9,17,15,13,11,12,14,16/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCNNNNNSClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s7d8;d7;w9s10;s8s9s12;s8;s9;s6;s1;s2;s3;s4;s10;s10;s10;s15;s15;s16;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.3705,4.0413,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;-.5007,1.5426,0;-2.2592,1.2604,0;.363,3.0439,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;-2.3633,1.7495,0;-2.6306,.9257,0;.3623,3.5439,0;

Duplicates CHEMBL103771_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103771_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103771_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103771_t0.sdf

Formula	C₁₀H₁₀ClN₅S
MW	267.74
InChIKey	PWDDJOGPFSDPEK-SXBAFPLENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	2.5256
PSA	107.89
MR	72.5554
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.90596
PM7_Total_Energy_ev	-2736.33419
PM7_Electronic_Energy_ev	-16764.14408
PM7_Dipole_Debye	4.22602
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	274.4
PM7_COSMO_Volue_cubic_ang	287.6
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-5.1835
PM7_Electronigativity_ev	5.1835
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	3.4153644654887505
OPENEYE_Name	(1~{Z})-5-amino-3-(4-chlorophenyl)-~{N}-methyl-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1cc(ccc1c2nc(n(n2)C(=NC)S)N)Cl
Canonical_SMILES	C/N=C(/n1nc(nc1N)c1ccc(cc1)Cl)S
InChI	1/C10H10ClN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15)/f/h17H,12H2
InChI_3D	1S/C10H10ClN5S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,13,17)(H2,12,14,15)
AuxInfo	1/1/N:10,1,2,3,4,5,6,7,8,9,17,15,13,11,12,14,16/E:(2,3)(4,5)/F:m/E:m/rA:27nCCCCCCCCCCNNNNNSClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s7d8;d7;w9s10;s8s9s12;s8;s9;s6;s1;s2;s3;s4;s10;s10;s10;s15;s15;s16;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-.5022,2.5426,0;-1.3705,4.0413,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;-.5007,1.5426,0;-2.2592,1.2604,0;.363,3.0439,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;-2.3633,1.7495,0;-2.6306,.9257,0;.3623,3.5439,0;
Duplicates	CHEMBL103771_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103771_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103771_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103771_t0.sdf