CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08008 (7522)

Formula C₁₃H₁₀F₃N₅

MW 293.26

InChIKey LRHHXKBKRNNFRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.2681

PSA 55.11

MR 70.2937

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.15065

PM7_Total_Energy_ev -4058.32707

PM7_Electronic_Energy_ev -24079.13021

PM7_Dipole_Debye 1.96552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev -1.383

PM7_COSMO_Area_square_ang 291.65

PM7_COSMO_Volue_cubic_ang 311.26

PM7_Electron_Affinity_ev 1.383

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -5.4465

PM7_Electronigativity_ev 5.4465

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 3.6500999446290145

OPENEYE_Name 5-methyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

SMILES c1cc(ccc1C(F)(F)F)Nc2cc(nc3n2ncn3)C

Canonical_SMILES Cc1cc(Nc2ccc(cc2)C(F)(F)F)n2c(n1)ncn2

InChI 1/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3

InChI_3D 1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3

AuxInfo 1/0/N:12,1,2,3,4,9,5,11,6,7,10,8,13,19,20,21,14,15,16,18,17/E:(2,3)(4,5)(14,15,16)/rA:31nCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;;d9;s9;s11;s6;s5d8;d5;s8d11;s8s10s15;s7s10;s13;s13;s13;s1;s2;s3;s4;s5;s9;s12;s12;s12;s18;/rC:-2.3915,2.3881,0;-1.524,3.8906,0;-1.521,1.8855,0;-.6535,3.388,0;3.2858,-.5036,0;-2.3886,3.3881,0;-.6475,2.3829,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.8653,-1.507,0;-3.2546,3.8881,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-2.7546,4.7541,0;-3.7546,3.0221,0;-4.1207,4.3881,0;-2.8249,2.1387,0;-1.5247,4.3906,0;-1.5225,1.3855,0;-.2212,3.6393,0;3.7858,-.5036,0;-.4337,.2487,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;1.301,1.7579,0;

Duplicates DB08008

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08008.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08008.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08008.sdf

Formula	C₁₃H₁₀F₃N₅
MW	293.26
InChIKey	LRHHXKBKRNNFRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.2681
PSA	55.11
MR	70.2937
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.15065
PM7_Total_Energy_ev	-4058.32707
PM7_Electronic_Energy_ev	-24079.13021
PM7_Dipole_Debye	1.96552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	-1.383
PM7_COSMO_Area_square_ang	291.65
PM7_COSMO_Volue_cubic_ang	311.26
PM7_Electron_Affinity_ev	1.383
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-5.4465
PM7_Electronigativity_ev	5.4465
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	3.6500999446290145
OPENEYE_Name	5-methyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILES	c1cc(ccc1C(F)(F)F)Nc2cc(nc3n2ncn3)C
Canonical_SMILES	Cc1cc(Nc2ccc(cc2)C(F)(F)F)n2c(n1)ncn2
InChI	1/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3
InChI_3D	1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3
AuxInfo	1/0/N:12,1,2,3,4,9,5,11,6,7,10,8,13,19,20,21,14,15,16,18,17/E:(2,3)(4,5)(14,15,16)/rA:31nCCCCCCCCCCCCCNNNNNFFFHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;;d9;s9;s11;s6;s5d8;d5;s8d11;s8s10s15;s7s10;s13;s13;s13;s1;s2;s3;s4;s5;s9;s12;s12;s12;s18;/rC:-2.3915,2.3881,0;-1.524,3.8906,0;-1.521,1.8855,0;-.6535,3.388,0;3.2858,-.5036,0;-2.3886,3.3881,0;-.6475,2.3829,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;-.8653,-1.507,0;-3.2546,3.8881,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;.868,1.5079,0;-2.7546,4.7541,0;-3.7546,3.0221,0;-4.1207,4.3881,0;-2.8249,2.1387,0;-1.5247,4.3906,0;-1.5225,1.3855,0;-.2212,3.6393,0;3.7858,-.5036,0;-.4337,.2487,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;1.301,1.7579,0;
Duplicates	DB08008
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08008.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08008.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08008.sdf