CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34846 (11289)

Formula C₈H₁₄N₄OS

MW 214.28

InChIKey FOXFZRUHNHCZPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 0.9527

PSA 99.1

MR 57.4254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.91904

PM7_Total_Energy_ev -2387.20202

PM7_Electronic_Energy_ev -14677.16903

PM7_Dipole_Debye 2.22468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 234.74

PM7_COSMO_Volue_cubic_ang 253.32

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.276

PM7_Global_Hardness_ev 4.138

PM7_Global_Softness_ev 0.2416626389560174

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -1.0345

PM7_Electrophilicity_ev 3.081500724987917

OPENEYE_Name 4-amino-6-~{tert}-butyl-3-methylsulfanyl-1,2,4-triazin-5-one

SMILES c1(c(=O)n(c(nn1)SC)N)C(C)(C)C

Canonical_SMILES CSc1nnc(c(=O)n1N)C(C)(C)C

InChI 1/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3

InChI_3D 1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3

AuxInfo 1/0/N:4,5,6,7,1,2,3,8,12,9,10,11,13,14/E:(1,2,3)/rA:28nCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:s1;;;;;;s1s4s5s6;d1;d3s9;s2s3;s11;d2;s3s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s12;s12;/rC:0,1.0052,0;;1.735,0,0;-.3701,2.3701,0;-1.3649,.6351,0;-1.735,2.0001,0;3.467,-.0025,0;-.8675,1.5026,0;.8675,1.5129,0;1.735,1.0052,0;.8675,-.4975,0;.8675,-1.4975,0;-.8653,-.5013,0;2.6003,-.5013,0;-.8038,2.6189,0;-.1213,2.8039,0;.0637,2.1214,0;-1.7987,.8839,0;-1.6137,.2014,0;-.9312,.3864,0;-1.4863,2.4338,0;-1.9837,1.5663,0;-2.1687,2.2488,0;3.7164,-.4359,0;3.2177,.4309,0;3.9004,.2469,0;.4345,-1.7475,0;1.3005,-1.7475,0;

Duplicates ChEBI34846

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34846.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34846.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34846.sdf

Formula	C₈H₁₄N₄OS
MW	214.28
InChIKey	FOXFZRUHNHCZPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	0.9527
PSA	99.1
MR	57.4254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.91904
PM7_Total_Energy_ev	-2387.20202
PM7_Electronic_Energy_ev	-14677.16903
PM7_Dipole_Debye	2.22468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	234.74
PM7_COSMO_Volue_cubic_ang	253.32
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.276
PM7_Global_Hardness_ev	4.138
PM7_Global_Softness_ev	0.2416626389560174
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-1.0345
PM7_Electrophilicity_ev	3.081500724987917
OPENEYE_Name	4-amino-6-~{tert}-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILES	c1(c(=O)n(c(nn1)SC)N)C(C)(C)C
Canonical_SMILES	CSc1nnc(c(=O)n1N)C(C)(C)C
InChI	1/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
InChI_3D	1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
AuxInfo	1/0/N:4,5,6,7,1,2,3,8,12,9,10,11,13,14/E:(1,2,3)/rA:28nCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:s1;;;;;;s1s4s5s6;d1;d3s9;s2s3;s11;d2;s3s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s12;s12;/rC:0,1.0052,0;;1.735,0,0;-.3701,2.3701,0;-1.3649,.6351,0;-1.735,2.0001,0;3.467,-.0025,0;-.8675,1.5026,0;.8675,1.5129,0;1.735,1.0052,0;.8675,-.4975,0;.8675,-1.4975,0;-.8653,-.5013,0;2.6003,-.5013,0;-.8038,2.6189,0;-.1213,2.8039,0;.0637,2.1214,0;-1.7987,.8839,0;-1.6137,.2014,0;-.9312,.3864,0;-1.4863,2.4338,0;-1.9837,1.5663,0;-2.1687,2.2488,0;3.7164,-.4359,0;3.2177,.4309,0;3.9004,.2469,0;.4345,-1.7475,0;1.3005,-1.7475,0;
Duplicates	ChEBI34846
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34846.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34846.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34846.sdf