CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI22472 (7397)

Formula C₉H₁₇N₅S

MW 227.33

InChIKey RQVYBGPQFYCBGX-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

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 1.87

logP 1.9916

PSA 88.03

MR 64.5804

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.46829

PM7_Total_Energy_ev -2443.05741

PM7_Electronic_Energy_ev -15771.02861

PM7_Dipole_Debye 2.42651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 268.97

PM7_COSMO_Volue_cubic_ang 281.32

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -4.332

PM7_Electronigativity_ev 4.332

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 2.1933408134642356

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

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

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

InChI 1/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)/f/h10-11H

InChI_3D 1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

AuxInfo 1/1/N:4,5,6,7,8,9,1,2,3,13,14,10,11,12,15/E:(2,3)/F:m/E:m/rA:32nCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s6;d1s2;s1d3;d2s3;s1s8;s2s9;s3s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s13;s14;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;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;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;2.6665,-2.3867,0;1.8005,-1.8867,0;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;2.1665,-3.2527,0;-1.2998,.2462,0;.4345,-2.7527,0;

Duplicates ChEBI22472

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22472.sdf

Formula	C₉H₁₇N₅S
MW	227.33
InChIKey	RQVYBGPQFYCBGX-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
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	1.87
logP	1.9916
PSA	88.03
MR	64.5804
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.46829
PM7_Total_Energy_ev	-2443.05741
PM7_Electronic_Energy_ev	-15771.02861
PM7_Dipole_Debye	2.42651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	268.97
PM7_COSMO_Volue_cubic_ang	281.32
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-4.332
PM7_Electronigativity_ev	4.332
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	2.1933408134642356
OPENEYE_Name	~{N}4-ethyl-~{N}2-isopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
SMILES	c1(nc(nc(n1)SC)NC(C)C)NCC
Canonical_SMILES	CCNc1nc(NC(C)C)nc(n1)SC
InChI	1/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)/f/h10-11H
InChI_3D	1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
AuxInfo	1/1/N:4,5,6,7,8,9,1,2,3,13,14,10,11,12,15/E:(2,3)/F:m/E:m/rA:32nCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s6;d1s2;s1d3;d2s3;s1s8;s2s9;s3s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s13;s14;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;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;1.6665,-4.1187,0;.8005,-3.6187,0;.9835,-4.3017,0;2.6665,-2.3867,0;1.8005,-1.8867,0;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;2.1665,-3.2527,0;-1.2998,.2462,0;.4345,-2.7527,0;
Duplicates	ChEBI22472
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000022250-0000022499/ChEBI22472.sdf