CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08215 (7782)

Formula C₁₀H₁₉N₅S

MW 241.35

InChIKey IROINLKCQGIITA-KNVRETAMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

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 2.26

logP 2.3817

PSA 88.03

MR 69.4254

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.79134

PM7_Total_Energy_ev -2593.0185

PM7_Electronic_Energy_ev -17837.88526

PM7_Dipole_Debye 3.44432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev 0.006

PM7_COSMO_Area_square_ang 280.83

PM7_COSMO_Volue_cubic_ang 305

PM7_Electron_Affinity_ev -0.006

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 8.541

PM7_Global_Hardness_ev 4.2705

PM7_Global_Softness_ev 0.23416461772626157

PM7_Chemical_Potential_ev -4.2645

PM7_Electronigativity_ev 4.2645

PM7_Back_Donation_Energy_ev -1.067625

PM7_Electrophilicity_ev 2.1292542149631193

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

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

Canonical_SMILES CCNc1nc(SC)nc(n1)NC(C)(C)C

InChI 1/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)/f/h11,15H

InChI_3D 1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

AuxInfo 1/1/N:4,5,6,7,8,9,1,2,3,10,14,11,12,13,15,16/E:(2,3,4)/F:m/E:m/rA:35nCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s6s7;d1s2;s1d3;d2s3;s1s9;s2s10;s3s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s14;s15;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;2.5996,-3.5027,0;1.2335,-3.8687,0;2.2335,-2.1367,0;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;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;1.8005,-1.8867,0;2.6665,-2.3867,0;2.4835,-1.7037,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-.3704,1.4989,0;-.8719,1.9974,0;-1.2998,.2462,0;.4345,-2.7527,0;

Duplicates DB08215

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08215.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08215.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08215.sdf

Formula	C₁₀H₁₉N₅S
MW	241.35
InChIKey	IROINLKCQGIITA-KNVRETAMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
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	2.26
logP	2.3817
PSA	88.03
MR	69.4254
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.79134
PM7_Total_Energy_ev	-2593.0185
PM7_Electronic_Energy_ev	-17837.88526
PM7_Dipole_Debye	3.44432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	0.006
PM7_COSMO_Area_square_ang	280.83
PM7_COSMO_Volue_cubic_ang	305
PM7_Electron_Affinity_ev	-0.006
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	8.541
PM7_Global_Hardness_ev	4.2705
PM7_Global_Softness_ev	0.23416461772626157
PM7_Chemical_Potential_ev	-4.2645
PM7_Electronigativity_ev	4.2645
PM7_Back_Donation_Energy_ev	-1.067625
PM7_Electrophilicity_ev	2.1292542149631193
OPENEYE_Name	~{N}2-~{tert}-butyl-~{N}4-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)SC)NC(C)(C)C)NCC
Canonical_SMILES	CCNc1nc(SC)nc(n1)NC(C)(C)C
InChI	1/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)/f/h11,15H
InChI_3D	1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
AuxInfo	1/1/N:4,5,6,7,8,9,1,2,3,10,14,11,12,13,15,16/E:(2,3,4)/F:m/E:m/rA:35nCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s6s7;d1s2;s1d3;d2s3;s1s9;s2s10;s3s8;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s14;s15;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;2.5996,-3.5027,0;1.2335,-3.8687,0;2.2335,-2.1367,0;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;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;1.8005,-1.8867,0;2.6665,-2.3867,0;2.4835,-1.7037,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;-.3704,1.4989,0;-.8719,1.9974,0;-1.2998,.2462,0;.4345,-2.7527,0;
Duplicates	DB08215
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08215.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08215.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08215.sdf