CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00488 (515)

Formula C₉H₁₈N₆

MW 210.28

InChIKey UUVWYPNAQBNQJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 0.0696

PSA 48.39

MR 62.448

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.99326

PM7_Total_Energy_ev -2464.83132

PM7_Electronic_Energy_ev -16556.52249

PM7_Dipole_Debye 0.6137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev 0.886

PM7_COSMO_Area_square_ang 253.09

PM7_COSMO_Volue_cubic_ang 271.7

PM7_Electron_Affinity_ev -0.886

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 9.369

PM7_Global_Hardness_ev 4.6845

PM7_Global_Softness_ev 0.21346995410395986

PM7_Chemical_Potential_ev -3.7985

PM7_Electronigativity_ev 3.7985

PM7_Back_Donation_Energy_ev -1.171125

PM7_Electrophilicity_ev 1.540036530045896

OPENEYE_Name ~{N}2,~{N}2,~{N}4,~{N}4,~{N}6,~{N}6-hexamethyl-1,3,5-triazine-2,4,6-triamine

SMILES c1(nc(nc(n1)N(C)C)N(C)C)N(C)C

Canonical_SMILES CN(c1nc(nc(n1)N(C)C)N(C)C)C

InChI 1/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3

InChI_3D 1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3

AuxInfo 1/0/N:4,5,6,7,8,9,1,2,3,10,11,12,13,14,15/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:33nCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;d1s2;s1d3;d2s3;s1s4s5;s2s6s7;s3s8s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;.8675,-1.5027,0;1.735,0,0;-2.3827,.368,0;-1.5211,1.8705,0;1.7335,-3.0027,0;.0015,-3.0027,0;2.6054,1.4974,0;3.467,-.0051,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-1.5181,.8705,0;.8675,-2.5027,0;2.6025,.4974,0;-2.1314,-.0643,0;-2.6339,.8002,0;-2.8149,.1167,0;-2.0211,1.869,0;-1.0211,1.872,0;-1.5225,2.3705,0;1.9835,-2.5697,0;1.4835,-3.4357,0;2.1665,-3.2527,0;.2515,-3.4357,0;-.2485,-2.5697,0;-.4315,-3.2527,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;3.7183,.4272,0;3.2158,-.4374,0;3.8993,-.2564,0;

Duplicates DB00488

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00488.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00488.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00488.sdf

Formula	C₉H₁₈N₆
MW	210.28
InChIKey	UUVWYPNAQBNQJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	0.0696
PSA	48.39
MR	62.448
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.99326
PM7_Total_Energy_ev	-2464.83132
PM7_Electronic_Energy_ev	-16556.52249
PM7_Dipole_Debye	0.6137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	0.886
PM7_COSMO_Area_square_ang	253.09
PM7_COSMO_Volue_cubic_ang	271.7
PM7_Electron_Affinity_ev	-0.886
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	9.369
PM7_Global_Hardness_ev	4.6845
PM7_Global_Softness_ev	0.21346995410395986
PM7_Chemical_Potential_ev	-3.7985
PM7_Electronigativity_ev	3.7985
PM7_Back_Donation_Energy_ev	-1.171125
PM7_Electrophilicity_ev	1.540036530045896
OPENEYE_Name	~{N}2,~{N}2,~{N}4,~{N}4,~{N}6,~{N}6-hexamethyl-1,3,5-triazine-2,4,6-triamine
SMILES	c1(nc(nc(n1)N(C)C)N(C)C)N(C)C
Canonical_SMILES	CN(c1nc(nc(n1)N(C)C)N(C)C)C
InChI	1/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3
InChI_3D	1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3
AuxInfo	1/0/N:4,5,6,7,8,9,1,2,3,10,11,12,13,14,15/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)/rA:33nCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;d1s2;s1d3;d2s3;s1s4s5;s2s6s7;s3s8s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;.8675,-1.5027,0;1.735,0,0;-2.3827,.368,0;-1.5211,1.8705,0;1.7335,-3.0027,0;.0015,-3.0027,0;2.6054,1.4974,0;3.467,-.0051,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-1.5181,.8705,0;.8675,-2.5027,0;2.6025,.4974,0;-2.1314,-.0643,0;-2.6339,.8002,0;-2.8149,.1167,0;-2.0211,1.869,0;-1.0211,1.872,0;-1.5225,2.3705,0;1.9835,-2.5697,0;1.4835,-3.4357,0;2.1665,-3.2527,0;.2515,-3.4357,0;-.2485,-2.5697,0;-.4315,-3.2527,0;3.1054,1.496,0;2.1054,1.4989,0;2.6069,1.9974,0;3.7183,.4272,0;3.2158,-.4374,0;3.8993,-.2564,0;
Duplicates	DB00488
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00488.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00488.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00488.sdf