CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34976 (11397)

Formula C₈H₁₅N₅S

MW 213.3

InChIKey MGLWZSOBALDPEK-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 1.6031

PSA 88.03

MR 59.7734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.34694

PM7_Total_Energy_ev -2292.99466

PM7_Electronic_Energy_ev -13982.90997

PM7_Dipole_Debye 2.50404

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.05

PM7_COSMO_Area_square_ang 253.38

PM7_COSMO_Volue_cubic_ang 257.23

PM7_Electron_Affinity_ev 0.05

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 8.56

PM7_Global_Hardness_ev 4.28

PM7_Global_Softness_ev 0.2336448598130841

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.07

PM7_Electrophilicity_ev 2.1902920560747665

OPENEYE_Name ~{N}2,~{N}4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

SMILES c1(nc(nc(n1)SC)NCC)NCC

Canonical_SMILES CCNc1nc(NCC)nc(n1)SC

InChI 1/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)/f/h9-10H

InChI_3D 1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

AuxInfo 1/1/N:4,5,6,7,8,1,2,3,12,13,9,10,11,14/E:(1,2)(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:29nCCCCCCCCNNNNNSHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;d1s2;s1d3;d2s3;s1s7;s2s8;s3s6;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s12;s13;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;2.5996,-3.5027,0;2.6054,1.4974,0;-.8704,1.4974,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;2.8496,-3.0697,0;2.3496,-3.9357,0;3.0326,-3.7527,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-.3704,1.4989,0;-.8719,1.9974,0;1.4835,-3.4357,0;1.9835,-2.5697,0;-1.2998,.2462,0;.4345,-2.7527,0;

Duplicates ChEBI34976

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34976.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34976.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34976.sdf

Formula	C₈H₁₅N₅S
MW	213.3
InChIKey	MGLWZSOBALDPEK-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	1.6031
PSA	88.03
MR	59.7734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.34694
PM7_Total_Energy_ev	-2292.99466
PM7_Electronic_Energy_ev	-13982.90997
PM7_Dipole_Debye	2.50404
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.05
PM7_COSMO_Area_square_ang	253.38
PM7_COSMO_Volue_cubic_ang	257.23
PM7_Electron_Affinity_ev	0.05
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	8.56
PM7_Global_Hardness_ev	4.28
PM7_Global_Softness_ev	0.2336448598130841
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.07
PM7_Electrophilicity_ev	2.1902920560747665
OPENEYE_Name	~{N}2,~{N}4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)SC)NCC)NCC
Canonical_SMILES	CCNc1nc(NCC)nc(n1)SC
InChI	1/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)/f/h9-10H
InChI_3D	1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)
AuxInfo	1/1/N:4,5,6,7,8,1,2,3,12,13,9,10,11,14/E:(1,2)(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:29nCCCCCCCCNNNNNSHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;d1s2;s1d3;d2s3;s1s7;s2s8;s3s6;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s12;s13;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;2.5996,-3.5027,0;2.6054,1.4974,0;-.8704,1.4974,0;1.7335,-3.0027,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;2.8496,-3.0697,0;2.3496,-3.9357,0;3.0326,-3.7527,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-.3704,1.4989,0;-.8719,1.9974,0;1.4835,-3.4357,0;1.9835,-2.5697,0;-1.2998,.2462,0;.4345,-2.7527,0;
Duplicates	ChEBI34976
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34976.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34976.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34976.sdf