CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09283 (8927)

Formula C₁₀H₁₅N₅

MW 205.26

InChIKey GSNOZLZNQMLSKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 1.2789

PSA 46.32

MR 59.569

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.43539

PM7_Total_Energy_ev -2359.96912

PM7_Electronic_Energy_ev -15428.66229

PM7_Dipole_Debye 6.84709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 240.49

PM7_COSMO_Volue_cubic_ang 258.5

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.6251005924170614

OPENEYE_Name ~{N},~{N}-diethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

SMILES c1nc2nc(cc(n2n1)N(CC)CC)C

Canonical_SMILES CCN(c1cc(C)nc2n1ncn2)CC

InChI 1/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3

InChI_3D 1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3

AuxInfo 1/0/N:7,8,6,9,10,3,1,5,4,2,11,12,13,15,14/E:(1,2)(4,5)/rA:30nCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;d3;s3;s5;;;s7;s8;s1d2;d1;s2d5;s2s4s12;s4s9s10;s1;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.8653,-1.507,0;-.8641,2.5079,0;2.6001,2.5079,0;.002,2.0079,0;1.734,2.0079,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;3.7858,-.5036,0;-.4337,.2487,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-.6141,2.9409,0;-1.1141,2.0749,0;-1.2971,2.7579,0;2.3501,2.9409,0;2.8501,2.0749,0;3.0331,2.7579,0;.252,2.4409,0;-.248,1.5749,0;1.984,1.5749,0;1.484,2.4409,0;

Duplicates DB09283

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09283.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09283.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09283.sdf

Formula	C₁₀H₁₅N₅
MW	205.26
InChIKey	GSNOZLZNQMLSKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	1.2789
PSA	46.32
MR	59.569
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.43539
PM7_Total_Energy_ev	-2359.96912
PM7_Electronic_Energy_ev	-15428.66229
PM7_Dipole_Debye	6.84709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	240.49
PM7_COSMO_Volue_cubic_ang	258.5
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.6251005924170614
OPENEYE_Name	~{N},~{N}-diethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILES	c1nc2nc(cc(n2n1)N(CC)CC)C
Canonical_SMILES	CCN(c1cc(C)nc2n1ncn2)CC
InChI	1/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3
InChI_3D	1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3
AuxInfo	1/0/N:7,8,6,9,10,3,1,5,4,2,11,12,13,15,14/E:(1,2)(4,5)/rA:30nCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;d3;s3;s5;;;s7;s8;s1d2;d1;s2d5;s2s4s12;s4s9s10;s1;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.8653,-1.507,0;-.8641,2.5079,0;2.6001,2.5079,0;.002,2.0079,0;1.734,2.0079,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;3.7858,-.5036,0;-.4337,.2487,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;-.6141,2.9409,0;-1.1141,2.0749,0;-1.2971,2.7579,0;2.3501,2.9409,0;2.8501,2.0749,0;3.0331,2.7579,0;.252,2.4409,0;-.248,1.5749,0;1.984,1.5749,0;1.484,2.4409,0;
Duplicates	DB09283
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09283.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09283.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09283.sdf