CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101339_t0 (1420)

Formula C₅H₉N₅S

MW 171.22

InChIKey QDNUEVOLAMIPAN-IMODLOHTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

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 1.14

logP 0.5136

PSA 107.89

MR 47.0754

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.94375

PM7_Total_Energy_ev -1842.20136

PM7_Electronic_Energy_ev -9655.25201

PM7_Dipole_Debye 1.71317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 195.29

PM7_COSMO_Volue_cubic_ang 193.66

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 3.2618299624295553

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

SMILES c1(nc(n(n1)C(=NC)S)N)C

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

InChI 1/C5H9N5S/c1-3-8-4(6)10(9-3)5(11)7-2/h1-2H3,(H,7,11)(H2,6,8,9)/f/h11H,6H2

InChI_3D 1S/C5H9N5S/c1-3-8-4(6)10(9-3)5(11)7-2/h1-2H3,(H,7,11)(H2,6,8,9)

AuxInfo 1/1/N:4,5,1,2,3,10,8,6,7,9,11/F:m/rA:20nCCCCCNNNNNSHHHHHHHHH/rB:;;s1;;s1d2;d1;w3s5;s2s3s7;s2;s3;s4;s4;s4;s5;s5;s5;s10;s10;s11;/rC:;-1.308,.9518,0;-.5022,2.5426,0;1.0269,-1.417,0;-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;1.4318,-1.1236,0;.6221,-1.7104,0;1.3203,-1.8219,0;-.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 CHEMBL101339_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101339_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101339_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101339_t0.sdf

Formula	C₅H₉N₅S
MW	171.22
InChIKey	QDNUEVOLAMIPAN-IMODLOHTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
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	1.14
logP	0.5136
PSA	107.89
MR	47.0754
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.94375
PM7_Total_Energy_ev	-1842.20136
PM7_Electronic_Energy_ev	-9655.25201
PM7_Dipole_Debye	1.71317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	195.29
PM7_COSMO_Volue_cubic_ang	193.66
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	3.2618299624295553
OPENEYE_Name	(1~{Z})-5-amino-~{N},3-dimethyl-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1(nc(n(n1)C(=NC)S)N)C
Canonical_SMILES	C/N=C(/n1nc(nc1N)C)S
InChI	1/C5H9N5S/c1-3-8-4(6)10(9-3)5(11)7-2/h1-2H3,(H,7,11)(H2,6,8,9)/f/h11H,6H2
InChI_3D	1S/C5H9N5S/c1-3-8-4(6)10(9-3)5(11)7-2/h1-2H3,(H,7,11)(H2,6,8,9)
AuxInfo	1/1/N:4,5,1,2,3,10,8,6,7,9,11/F:m/rA:20nCCCCCNNNNNSHHHHHHHHH/rB:;;s1;;s1d2;d1;w3s5;s2s3s7;s2;s3;s4;s4;s4;s5;s5;s5;s10;s10;s11;/rC:;-1.308,.9518,0;-.5022,2.5426,0;1.0269,-1.417,0;-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;1.4318,-1.1236,0;.6221,-1.7104,0;1.3203,-1.8219,0;-.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	CHEMBL101339_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101339_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101339_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101339_t0.sdf