CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103999 (4115)

Formula C₃H₆N₄O₂S

MW 162.17

InChIKey BOQQENUPQOOUFH-LGEMBHMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.09

logP 0.33

PSA 99.25

MR 34.6524

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.65357

PM7_Total_Energy_ev -1960.4868

PM7_Electronic_Energy_ev -9172.38242

PM7_Dipole_Debye 2.59065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 164.3

PM7_COSMO_Volue_cubic_ang 162.49

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 9.03

PM7_Global_Hardness_ev 4.515

PM7_Global_Softness_ev 0.22148394241417496

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -1.12875

PM7_Electrophilicity_ev 2.725528349944629

OPENEYE_Name 2-methylsulfonyl-1,2,4-triazol-3-amine

SMILES c1nc(n(n1)S(=O)(=O)C)N

Canonical_SMILES Nc1ncnn1S(=O)(=O)C

InChI 1/C3H6N4O2S/c1-10(8,9)7-3(4)5-2-6-7/h2H,1H3,(H2,4,5,6)/f/h4H2

InChI_3D 1S/C3H6N4O2S/c1-10(8,9)7-3(4)5-2-6-7/h2H,1H3,(H2,4,5,6)

AuxInfo 1/1/N:3,1,2,7,4,5,6,8,9,10/E:(8,9)/F:m/E:m/CRV:10.6/rA:16nCCCNNNNOOSHHHHHH/rB:;;s1d2;d1;s2s5;s2;;;s3s6d8d9;s1;s3;s3;s3;s7;s7;/rC:;-1.308,.9518,0;.4978,2.5441,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.5022,2.5411,0;-.5038,3.5426,0;-.5022,2.5426,0;.2934,-.4049,0;.497,3.0441,0;.4985,2.0441,0;.9978,2.5449,0;-2.3633,1.7495,0;-2.6306,.9257,0;

Duplicates CHEMBL103999

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103999.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103999.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103999.sdf

Formula	C₃H₆N₄O₂S
MW	162.17
InChIKey	BOQQENUPQOOUFH-LGEMBHMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.09
logP	0.33
PSA	99.25
MR	34.6524
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.65357
PM7_Total_Energy_ev	-1960.4868
PM7_Electronic_Energy_ev	-9172.38242
PM7_Dipole_Debye	2.59065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	164.3
PM7_COSMO_Volue_cubic_ang	162.49
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	9.03
PM7_Global_Hardness_ev	4.515
PM7_Global_Softness_ev	0.22148394241417496
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-1.12875
PM7_Electrophilicity_ev	2.725528349944629
OPENEYE_Name	2-methylsulfonyl-1,2,4-triazol-3-amine
SMILES	c1nc(n(n1)S(=O)(=O)C)N
Canonical_SMILES	Nc1ncnn1S(=O)(=O)C
InChI	1/C3H6N4O2S/c1-10(8,9)7-3(4)5-2-6-7/h2H,1H3,(H2,4,5,6)/f/h4H2
InChI_3D	1S/C3H6N4O2S/c1-10(8,9)7-3(4)5-2-6-7/h2H,1H3,(H2,4,5,6)
AuxInfo	1/1/N:3,1,2,7,4,5,6,8,9,10/E:(8,9)/F:m/E:m/CRV:10.6/rA:16nCCCNNNNOOSHHHHHH/rB:;;s1d2;d1;s2s5;s2;;;s3s6d8d9;s1;s3;s3;s3;s7;s7;/rC:;-1.308,.9518,0;.4978,2.5441,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;-1.5022,2.5411,0;-.5038,3.5426,0;-.5022,2.5426,0;.2934,-.4049,0;.497,3.0441,0;.4985,2.0441,0;.9978,2.5449,0;-2.3633,1.7495,0;-2.6306,.9257,0;
Duplicates	CHEMBL103999
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103999.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103999.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103999.sdf