CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105226_t0 (5418)

Formula C₄H₇N₅S

MW 157.19

InChIKey OJLLAPUQDDHCIY-SELRLGMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

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 0.58

logP 0.2052

PSA 107.89

MR 42.1094

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.56679

PM7_Total_Energy_ev -1691.79755

PM7_Electronic_Energy_ev -8150.03352

PM7_Dipole_Debye 1.8056

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 178.08

PM7_COSMO_Volue_cubic_ang 173.14

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 3.290636953204476

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

SMILES c1nc(nn1C(=NC)S)N

Canonical_SMILES C/N=C(/n1cnc(n1)N)S

InChI 1/C4H7N5S/c1-6-4(10)9-2-7-3(5)8-9/h2H,1H3,(H2,5,8)(H,6,10)/f/h10H,5H2

InChI_3D 1S/C4H7N5S/c1-6-4(10)9-2-7-3(5)8-9/h2H,1H3,(H2,5,8)(H,6,10)

AuxInfo 1/1/N:4,1,2,3,9,7,5,6,8,10/F:m/rA:17nCCCCNNNNNSHHHHHHH/rB:;;;d1s2;d2;w3s4;s1s3s6;s2;s3;s1;s4;s4;s4;s9;s9;s10;/rC:;1.308,-.9518,0;.8058,1.5908,0;-.0625,3.0895,0;.3065,-.9518,0;1.6198,0,0;-.061,2.0895,0;.8073,.5908,0;1.8948,-1.7615,0;1.671,2.0921,0;-.4756,.1543,0;.4375,3.0902,0;-.5625,3.0887,0;-.0633,3.5895,0;2.3921,-1.7099,0;1.6909,-2.2181,0;1.6703,2.5921,0;

Duplicates CHEMBL105226_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105226_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105226_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105226_t0.sdf

Formula	C₄H₇N₅S
MW	157.19
InChIKey	OJLLAPUQDDHCIY-SELRLGMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
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	0.58
logP	0.2052
PSA	107.89
MR	42.1094
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.56679
PM7_Total_Energy_ev	-1691.79755
PM7_Electronic_Energy_ev	-8150.03352
PM7_Dipole_Debye	1.8056
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	178.08
PM7_COSMO_Volue_cubic_ang	173.14
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	3.290636953204476
OPENEYE_Name	(1~{Z})-3-amino-~{N}-methyl-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1nc(nn1C(=NC)S)N
Canonical_SMILES	C/N=C(/n1cnc(n1)N)S
InChI	1/C4H7N5S/c1-6-4(10)9-2-7-3(5)8-9/h2H,1H3,(H2,5,8)(H,6,10)/f/h10H,5H2
InChI_3D	1S/C4H7N5S/c1-6-4(10)9-2-7-3(5)8-9/h2H,1H3,(H2,5,8)(H,6,10)
AuxInfo	1/1/N:4,1,2,3,9,7,5,6,8,10/F:m/rA:17nCCCCNNNNNSHHHHHHH/rB:;;;d1s2;d2;w3s4;s1s3s6;s2;s3;s1;s4;s4;s4;s9;s9;s10;/rC:;1.308,-.9518,0;.8058,1.5908,0;-.0625,3.0895,0;.3065,-.9518,0;1.6198,0,0;-.061,2.0895,0;.8073,.5908,0;1.8948,-1.7615,0;1.671,2.0921,0;-.4756,.1543,0;.4375,3.0902,0;-.5625,3.0887,0;-.0633,3.5895,0;2.3921,-1.7099,0;1.6909,-2.2181,0;1.6703,2.5921,0;
Duplicates	CHEMBL105226_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105226_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105226_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105226_t0.sdf