CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103778_t0 (3888)

Formula C₁₀H₁₁N₅OS

MW 249.29

InChIKey NUCTVZSOBXTHRU-QUEJPTBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 1.9975

PSA 117.12

MR 68.6254

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.08418

PM7_Total_Energy_ev -2777.08302

PM7_Electronic_Energy_ev -17114.85773

PM7_Dipole_Debye 4.8779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 267.38

PM7_COSMO_Volue_cubic_ang 276.24

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 3.0676638740797157

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

SMILES c1ccc(cc1)Oc2nc(n(n2)C(=NC)S)N

Canonical_SMILES C/N=C(/n1nc(nc1N)Oc1ccccc1)S

InChI 1/C10H11N5OS/c1-12-10(17)15-8(11)13-9(14-15)16-7-5-3-2-4-6-7/h2-6H,1H3,(H,12,17)(H2,11,13,14)/f/h17H,11H2

InChI_3D 1S/C10H11N5OS/c1-12-10(17)15-8(11)13-9(14-15)16-7-5-3-2-4-6-7/h2-6H,1H3,(H,12,17)(H2,11,13,14)

AuxInfo 1/1/N:10,1,2,3,4,5,6,8,7,9,15,13,11,12,14,16,17/E:(3,4)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCNNNNNOSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7d8;d7;w9s10;s8s9s12;s8;s6s7;s9;s1;s2;s3;s4;s5;s10;s10;s10;s15;s15;s17;/rC:-.6409,-3.5584,0;-1.2301,-2.7503,0;.354,-3.4579,0;-.8202,-1.8325,0;.764,-2.5401,0;.179,-1.7228,0;;-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;.5868,-.8097,0;.363,3.0439,0;-.8449,-4.0149,0;-1.7274,-2.8027,0;.6468,-3.8632,0;-1.1148,-1.4285,0;1.2615,-2.4899,0;-.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 CHEMBL103778_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103778_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103778_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103778_t0.sdf

Formula	C₁₀H₁₁N₅OS
MW	249.29
InChIKey	NUCTVZSOBXTHRU-QUEJPTBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	1.9975
PSA	117.12
MR	68.6254
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.08418
PM7_Total_Energy_ev	-2777.08302
PM7_Electronic_Energy_ev	-17114.85773
PM7_Dipole_Debye	4.8779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	267.38
PM7_COSMO_Volue_cubic_ang	276.24
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	3.0676638740797157
OPENEYE_Name	(1~{Z})-5-amino-~{N}-methyl-3-phenoxy-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1ccc(cc1)Oc2nc(n(n2)C(=NC)S)N
Canonical_SMILES	C/N=C(/n1nc(nc1N)Oc1ccccc1)S
InChI	1/C10H11N5OS/c1-12-10(17)15-8(11)13-9(14-15)16-7-5-3-2-4-6-7/h2-6H,1H3,(H,12,17)(H2,11,13,14)/f/h17H,11H2
InChI_3D	1S/C10H11N5OS/c1-12-10(17)15-8(11)13-9(14-15)16-7-5-3-2-4-6-7/h2-6H,1H3,(H,12,17)(H2,11,13,14)
AuxInfo	1/1/N:10,1,2,3,4,5,6,8,7,9,15,13,11,12,14,16,17/E:(3,4)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCNNNNNOSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7d8;d7;w9s10;s8s9s12;s8;s6s7;s9;s1;s2;s3;s4;s5;s10;s10;s10;s15;s15;s17;/rC:-.6409,-3.5584,0;-1.2301,-2.7503,0;.354,-3.4579,0;-.8202,-1.8325,0;.764,-2.5401,0;.179,-1.7228,0;;-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;.5868,-.8097,0;.363,3.0439,0;-.8449,-4.0149,0;-1.7274,-2.8027,0;.6468,-3.8632,0;-1.1148,-1.4285,0;1.2615,-2.4899,0;-.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	CHEMBL103778_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103778_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103778_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103778_t0.sdf